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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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_nu1-8682e334/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/vhl_nu1-8682e334/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUCCCAAUUGGUCGCGGUUCUCCCUCUGAUACAGUCUUCCCUCGCCAAGAGACUCCAACCGUCGGAU 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: 18, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 15, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 39, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 38, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 54, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 53, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 52, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 51, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 50, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 36, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 35, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 34, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 33, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 32, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 31, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 30, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 81 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -332.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070424 (E_RNA) where: Base-Base interactions energy: -0.974 where: short stacking energy: -0.974 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: -517.293858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.293858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493858 (E_RNA) where: Base-Base interactions energy: -266.415 where: short stacking energy: -209.254 Base-Backbone interact. energy: -0.803 local terms energy: -248.275670 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -48.675 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -435.158239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.158239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.758239 (E_RNA) where: Base-Base interactions energy: -195.730 where: short stacking energy: -194.511 Base-Backbone interact. energy: 2.094 local terms energy: -236.121801 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -390.625476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.625476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.625476 (E_RNA) where: Base-Base interactions energy: -154.055 where: short stacking energy: -149.688 Base-Backbone interact. energy: -0.373 local terms energy: -236.197652 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -58.555 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -38.653 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: -401.412102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.412102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.612102 (E_RNA) where: Base-Base interactions energy: -173.693 where: short stacking energy: -110.634 Base-Backbone interact. energy: 0.955 local terms energy: -208.873638 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -14.321 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -397.619676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.619676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.619676 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -139.142 Base-Backbone interact. energy: -3.319 local terms energy: -205.405254 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -22.771 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: -340.496950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.496950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.496950 (E_RNA) where: Base-Base interactions energy: -100.007 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.000 local terms energy: -240.489577 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -29.047 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: -352.619902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.619902 (E_RNA) where: Base-Base interactions energy: -84.012 where: short stacking energy: -84.012 Base-Backbone interact. energy: -0.000 local terms energy: -268.607722 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -61.838 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -56.904 tors. eta vs tors. theta energy: -33.988 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: -334.795657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.795657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.795657 (E_RNA) where: Base-Base interactions energy: -23.570 where: short stacking energy: -23.570 Base-Backbone interact. energy: -0.000 local terms energy: -311.225532 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -71.427 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -37.738 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: -336.291349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.291349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.291349 (E_RNA) where: Base-Base interactions energy: -23.783 where: short stacking energy: -23.783 Base-Backbone interact. energy: -0.000 local terms energy: -312.508127 where: bonds (distance) C4'-P energy: -72.599 bonds (distance) P-C4' energy: -71.952 flat angles C4'-P-C4' energy: -60.930 flat angles P-C4'-P energy: -69.043 tors. eta vs tors. theta energy: -37.984 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: -334.104308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.104308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.104308 (E_RNA) where: Base-Base interactions energy: -18.060 where: short stacking energy: -18.060 Base-Backbone interact. energy: -0.000 local terms energy: -316.044374 where: bonds (distance) C4'-P energy: -76.810 bonds (distance) P-C4' energy: -71.614 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -69.530 tors. eta vs tors. theta energy: -37.947 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: -565.460966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660966 (E_RNA) where: Base-Base interactions energy: -325.094 where: short stacking energy: -178.966 Base-Backbone interact. energy: -1.147 local terms energy: -237.419884 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -41.011 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -434.663556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.663556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.263556 (E_RNA) where: Base-Base interactions energy: -205.470 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.232 local terms energy: -214.561940 where: bonds (distance) C4'-P energy: -57.526 bonds (distance) P-C4' energy: -45.266 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -31.661 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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -506.634569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.634569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634569 (E_RNA) where: Base-Base interactions energy: -244.923 where: short stacking energy: -175.410 Base-Backbone interact. energy: 0.784 local terms energy: -262.495623 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -46.659 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: 3 Temperature: 1.050000 Total energy: -518.685985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.685985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.885985 (E_RNA) where: Base-Base interactions energy: -257.527 where: short stacking energy: -141.113 Base-Backbone interact. energy: -1.244 local terms energy: -213.115013 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -27.640 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -445.921209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.921209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.721209 (E_RNA) where: Base-Base interactions energy: -218.424 where: short stacking energy: -139.993 Base-Backbone interact. energy: 1.290 local terms energy: -221.586588 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -55.242 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -33.625 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -344.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.332047 (E_RNA) where: Base-Base interactions energy: -152.847 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.195 local terms energy: -175.289529 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -5.287 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -347.848428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.848428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.048428 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -89.916 Base-Backbone interact. energy: 3.258 local terms energy: -169.465208 where: bonds (distance) C4'-P energy: -31.756 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -16.432 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -406.453396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.453396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.453396 (E_RNA) where: Base-Base interactions energy: -210.467 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.407 local terms energy: -132.579805 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 11.138 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -320.020522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.220522 (E_RNA) where: Base-Base interactions energy: -136.188 where: short stacking energy: -79.426 Base-Backbone interact. energy: -1.350 local terms energy: -144.682436 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: 7.511 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -245.228018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.228018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.628018 (E_RNA) where: Base-Base interactions energy: -86.615 where: short stacking energy: -68.718 Base-Backbone interact. energy: 0.648 local terms energy: -155.660308 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -6.313 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -677.876705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.876705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.276705 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -209.854 Base-Backbone interact. energy: -2.110 local terms energy: -256.389046 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -62.206 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -50.646 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -491.493289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093289 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.468 local terms energy: -219.082710 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -36.339 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: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -641.855505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.855505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.055505 (E_RNA) where: Base-Base interactions energy: -359.756 where: short stacking energy: -187.684 Base-Backbone interact. energy: 2.455 local terms energy: -228.754238 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -43.471 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -477.071401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.071401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.671401 (E_RNA) where: Base-Base interactions energy: -258.821 where: short stacking energy: -128.960 Base-Backbone interact. energy: -1.077 local terms energy: -193.773636 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -51.732 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -16.588 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: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -400.029181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.029181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.029181 (E_RNA) where: Base-Base interactions energy: -194.012 where: short stacking energy: -149.040 Base-Backbone interact. energy: -1.763 local terms energy: -204.253850 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -25.027 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: 4 Temperature: 1.150000 Total energy: -389.208476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.208476 (E_RNA) where: Base-Base interactions energy: -182.161 where: short stacking energy: -116.166 Base-Backbone interact. energy: -3.063 local terms energy: -176.984503 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -15.227 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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -552.164596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.564596 (E_RNA) where: Base-Base interactions energy: -287.912 where: short stacking energy: -122.280 Base-Backbone interact. energy: -0.618 local terms energy: -179.034059 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -13.921 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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -358.694095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.694095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.694095 (E_RNA) where: Base-Base interactions energy: -165.124 where: short stacking energy: -82.451 Base-Backbone interact. energy: 5.968 local terms energy: -163.537616 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -11.455 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: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -440.419619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.419619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.819619 (E_RNA) where: Base-Base interactions energy: -217.633 where: short stacking energy: -100.462 Base-Backbone interact. energy: 0.806 local terms energy: -156.992388 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -10.066 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -298.344683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.344683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.144683 (E_RNA) where: Base-Base interactions energy: -116.496 where: short stacking energy: -63.375 Base-Backbone interact. energy: 0.285 local terms energy: -147.933061 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: 10.108 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -663.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.591627 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -210.016 Base-Backbone interact. energy: -1.899 local terms energy: -259.224752 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -53.699 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -664.183317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.183317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383317 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -190.399 Base-Backbone interact. energy: 3.045 local terms energy: -231.712514 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -42.201 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: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -517.155717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.155717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.755717 (E_RNA) where: Base-Base interactions energy: -257.055 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.297 local terms energy: -227.403856 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -28.971 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: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -569.078930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.078930 (E_RNA) where: Base-Base interactions energy: -322.992 where: short stacking energy: -135.392 Base-Backbone interact. energy: -1.744 local terms energy: -208.342667 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -27.450 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -446.843861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.843861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.643861 (E_RNA) where: Base-Base interactions energy: -228.928 where: short stacking energy: -138.589 Base-Backbone interact. energy: -1.631 local terms energy: -200.085391 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -19.285 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -722.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716590 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -159.649 Base-Backbone interact. energy: 1.345 local terms energy: -192.756800 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -525.929253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.929253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.329253 (E_RNA) where: Base-Base interactions energy: -236.054 where: short stacking energy: -100.334 Base-Backbone interact. energy: 0.363 local terms energy: -196.638310 where: bonds (distance) C4'-P energy: -52.070 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -17.856 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -616.872322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.872322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672322 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.562 local terms energy: -167.511324 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -323.212900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212900 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -89.944 Base-Backbone interact. energy: -0.882 local terms energy: -134.586013 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -2.245 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -329.732800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.732800 (E_RNA) where: Base-Base interactions energy: -132.631 where: short stacking energy: -73.586 Base-Backbone interact. energy: 2.369 local terms energy: -154.470220 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: 2.588 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -730.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.412485 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -203.430 Base-Backbone interact. energy: -1.558 local terms energy: -250.379290 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -58.022 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -652.912769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.912769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.912769 (E_RNA) where: Base-Base interactions energy: -405.570 where: short stacking energy: -195.426 Base-Backbone interact. energy: 0.785 local terms energy: -239.126967 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -679.565705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.565705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.965705 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -187.264 Base-Backbone interact. energy: 0.640 local terms energy: -224.791518 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -46.684 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -501.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.092615 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.442 local terms energy: -209.020427 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -26.589 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -784.451565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.451565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.651565 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -195.792 Base-Backbone interact. energy: 1.109 local terms energy: -226.353513 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -53.306 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -38.994 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -419.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.910345 (E_RNA) where: Base-Base interactions energy: -210.023 where: short stacking energy: -118.404 Base-Backbone interact. energy: -1.095 local terms energy: -193.792295 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -733.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357749 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.815 local terms energy: -190.791207 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -558.475324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.275324 (E_RNA) where: Base-Base interactions energy: -273.407 where: short stacking energy: -117.938 Base-Backbone interact. energy: 0.400 local terms energy: -197.268352 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -324.938684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.938684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738684 (E_RNA) where: Base-Base interactions energy: -125.955 where: short stacking energy: -59.793 Base-Backbone interact. energy: -2.181 local terms energy: -153.602584 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: 3.330 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: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -260.361624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.361624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.361624 (E_RNA) where: Base-Base interactions energy: -118.035 where: short stacking energy: -73.184 Base-Backbone interact. energy: 1.601 local terms energy: -116.927219 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 11.389 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -739.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.247651 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -214.702 Base-Backbone interact. energy: -1.331 local terms energy: -248.423864 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -51.760 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: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -720.319736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.319736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.519736 (E_RNA) where: Base-Base interactions energy: -447.559 where: short stacking energy: -195.480 Base-Backbone interact. energy: -0.912 local terms energy: -225.049507 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -41.546 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -609.012289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612289 (E_RNA) where: Base-Base interactions energy: -368.896 where: short stacking energy: -177.692 Base-Backbone interact. energy: 1.150 local terms energy: -217.866559 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -40.679 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: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -794.647930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.647930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447930 (E_RNA) where: Base-Base interactions energy: -459.270 where: short stacking energy: -182.554 Base-Backbone interact. energy: 1.185 local terms energy: -212.363668 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -535.394723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.394723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.394723 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.072 local terms energy: -180.756824 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -14.997 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -740.801364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.801364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.201364 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.526 local terms energy: -195.345961 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -510.547416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.747416 (E_RNA) where: Base-Base interactions energy: -284.001 where: short stacking energy: -130.788 Base-Backbone interact. energy: 0.514 local terms energy: -198.260254 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -28.773 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -569.881626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.881626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.881626 (E_RNA) where: Base-Base interactions energy: -318.663 where: short stacking energy: -122.192 Base-Backbone interact. energy: -1.122 local terms energy: -151.097120 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -382.663091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.263091 (E_RNA) where: Base-Base interactions energy: -169.955 where: short stacking energy: -92.872 Base-Backbone interact. energy: -1.151 local terms energy: -152.156723 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: 9.808 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -321.821842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.821842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.421842 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -61.294 Base-Backbone interact. energy: -2.642 local terms energy: -145.131415 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -55.818 flat angles C4'-P-C4' energy: -40.917 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: 6.491 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -765.125096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.125096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.525096 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -200.574 Base-Backbone interact. energy: -5.127 local terms energy: -253.496290 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -46.614 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -753.137260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.137260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.737260 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -212.697 Base-Backbone interact. energy: -1.114 local terms energy: -230.201704 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -52.783 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -41.231 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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -813.368658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.368658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.568658 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -190.028 Base-Backbone interact. energy: 0.568 local terms energy: -232.891853 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -584.396172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.396172 (E_RNA) where: Base-Base interactions energy: -343.875 where: short stacking energy: -178.011 Base-Backbone interact. energy: -1.832 local terms energy: -220.690040 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -50.120 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -32.906 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: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -783.395526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.395526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.795526 (E_RNA) where: Base-Base interactions energy: -434.826 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.905 local terms energy: -218.064823 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -497.525162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.525162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.925162 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -126.122 Base-Backbone interact. energy: 3.609 local terms energy: -204.013803 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -26.454 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -662.446159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.446159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646159 (E_RNA) where: Base-Base interactions energy: -360.624 where: short stacking energy: -143.109 Base-Backbone interact. energy: 0.098 local terms energy: -201.120355 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -52.132 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -522.549691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.549691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549691 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.933 local terms energy: -175.826056 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -31.367 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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -412.237913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.237913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.037913 (E_RNA) where: Base-Base interactions energy: -192.235 where: short stacking energy: -88.076 Base-Backbone interact. energy: -1.259 local terms energy: -166.544097 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -11.669 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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -387.264945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.264945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.864945 (E_RNA) where: Base-Base interactions energy: -188.489 where: short stacking energy: -86.194 Base-Backbone interact. energy: 0.957 local terms energy: -158.332897 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -824.988067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.988067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.188067 (E_RNA) where: Base-Base interactions energy: -496.727 where: short stacking energy: -236.663 Base-Backbone interact. energy: -0.566 local terms energy: -262.894580 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -62.005 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -56.095 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -843.456266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.456266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.456266 (E_RNA) where: Base-Base interactions energy: -479.650 where: short stacking energy: -208.668 Base-Backbone interact. energy: 1.127 local terms energy: -229.933134 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -54.405 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -751.812222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.812222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.412222 (E_RNA) where: Base-Base interactions energy: -464.861 where: short stacking energy: -204.258 Base-Backbone interact. energy: -1.118 local terms energy: -244.433617 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -46.875 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: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -809.068741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.068741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.668741 (E_RNA) where: Base-Base interactions energy: -455.948 where: short stacking energy: -171.364 Base-Backbone interact. energy: 1.146 local terms energy: -213.866774 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -585.920979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120979 (E_RNA) where: Base-Base interactions energy: -344.325 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.832 local terms energy: -229.964234 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -44.905 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -754.909315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.909315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.109315 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -177.894 Base-Backbone interact. energy: 2.374 local terms energy: -224.338605 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -507.015381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.415381 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.665 local terms energy: -208.339183 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -20.783 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: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -572.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.798692 (E_RNA) where: Base-Base interactions energy: -338.622 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.597 local terms energy: -206.580368 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -40.945 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -463.171897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.971897 (E_RNA) where: Base-Base interactions energy: -251.061 where: short stacking energy: -100.697 Base-Backbone interact. energy: 3.498 local terms energy: -145.408804 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: 8.320 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -390.912799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.312799 (E_RNA) where: Base-Base interactions energy: -185.261 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.308 local terms energy: -156.743747 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -881.126598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.126598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.526598 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -195.480 Base-Backbone interact. energy: 5.286 local terms energy: -246.381663 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -51.457 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -803.311758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.311758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.311758 (E_RNA) where: Base-Base interactions energy: -484.721 where: short stacking energy: -217.853 Base-Backbone interact. energy: -1.840 local terms energy: -253.750497 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -53.117 flat angles C4'-P-C4' energy: -61.294 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -56.693 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -838.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.193077 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -181.431 Base-Backbone interact. energy: -0.218 local terms energy: -225.499488 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: -140.400 (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: 10 Temperature: 1.050000 Total energy: -689.646587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.646587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.246587 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -191.613 Base-Backbone interact. energy: 1.593 local terms energy: -235.700168 where: bonds (distance) C4'-P energy: -52.273 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -44.850 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -794.913314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.913314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.113314 (E_RNA) where: Base-Base interactions energy: -438.350 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.564 local terms energy: -237.198799 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -520.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.812880 (E_RNA) where: Base-Base interactions energy: -289.651 where: short stacking energy: -145.376 Base-Backbone interact. energy: -1.432 local terms energy: -207.729594 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -31.798 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: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -618.579991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.579991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579991 (E_RNA) where: Base-Base interactions energy: -357.057 where: short stacking energy: -176.449 Base-Backbone interact. energy: -0.084 local terms energy: -234.438181 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -57.580 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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -466.345636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.345636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.745636 (E_RNA) where: Base-Base interactions energy: -257.446 where: short stacking energy: -100.752 Base-Backbone interact. energy: 0.002 local terms energy: -178.301856 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -542.509637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.309637 (E_RNA) where: Base-Base interactions energy: -280.467 where: short stacking energy: -149.867 Base-Backbone interact. energy: -1.540 local terms energy: -172.302743 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -415.274973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.274973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.274973 (E_RNA) where: Base-Base interactions energy: -191.721 where: short stacking energy: -96.970 Base-Backbone interact. energy: 0.801 local terms energy: -170.355023 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -916.925962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.925962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.725962 (E_RNA) where: Base-Base interactions energy: -529.925 where: short stacking energy: -221.810 Base-Backbone interact. energy: 1.025 local terms energy: -245.825924 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -903.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.253363 (E_RNA) where: Base-Base interactions energy: -506.716 where: short stacking energy: -196.052 Base-Backbone interact. energy: 0.923 local terms energy: -248.460503 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -57.749 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -789.959637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.959637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.359637 (E_RNA) where: Base-Base interactions energy: -471.846 where: short stacking energy: -209.232 Base-Backbone interact. energy: -1.100 local terms energy: -259.413681 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -49.988 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -856.992958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.992958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.192958 (E_RNA) where: Base-Base interactions energy: -481.701 where: short stacking energy: -200.404 Base-Backbone interact. energy: -1.169 local terms energy: -237.322907 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -668.963653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.963653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.563653 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -189.022 Base-Backbone interact. energy: 2.064 local terms energy: -234.000166 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -673.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.885854 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -177.122 Base-Backbone interact. energy: -1.226 local terms energy: -237.900028 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -50.829 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -53.602 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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -489.651733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.651733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.451733 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -127.675 Base-Backbone interact. energy: -0.537 local terms energy: -194.508070 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -19.336 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: 11 Temperature: 1.250000 Total energy: -624.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.073034 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -142.533 Base-Backbone interact. energy: 0.755 local terms energy: -169.480437 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -497.370884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.370884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.570884 (E_RNA) where: Base-Base interactions energy: -250.164 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.508 local terms energy: -199.898546 where: bonds (distance) C4'-P energy: -48.830 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -15.287 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: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -431.243887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.243887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.043887 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -111.602 Base-Backbone interact. energy: 0.545 local terms energy: -180.232873 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -26.604 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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -950.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.508854 (E_RNA) where: Base-Base interactions energy: -556.916 where: short stacking energy: -230.507 Base-Backbone interact. energy: -0.854 local terms energy: -252.739557 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -57.385 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -909.182970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.182970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.982970 (E_RNA) where: Base-Base interactions energy: -511.316 where: short stacking energy: -203.354 Base-Backbone interact. energy: -0.742 local terms energy: -245.925561 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -901.570140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.570140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.370140 (E_RNA) where: Base-Base interactions energy: -513.563 where: short stacking energy: -219.632 Base-Backbone interact. energy: 1.078 local terms energy: -255.885207 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -739.916419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.916419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.916419 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -201.960 Base-Backbone interact. energy: -0.468 local terms energy: -239.037248 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -53.287 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: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -710.416047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.416047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616047 (E_RNA) where: Base-Base interactions energy: -446.978 where: short stacking energy: -210.021 Base-Backbone interact. energy: -0.160 local terms energy: -234.477719 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -56.087 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: 12 Temperature: 1.150000 Total energy: -616.433240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.433240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.233240 (E_RNA) where: Base-Base interactions energy: -372.474 where: short stacking energy: -158.188 Base-Backbone interact. energy: -2.900 local terms energy: -197.859412 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -45.589 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -30.829 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: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -721.440589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.440589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.840589 (E_RNA) where: Base-Base interactions energy: -373.742 where: short stacking energy: -140.577 Base-Backbone interact. energy: 2.507 local terms energy: -229.606455 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -452.110956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.110956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.310956 (E_RNA) where: Base-Base interactions energy: -257.405 where: short stacking energy: -147.765 Base-Backbone interact. energy: 4.191 local terms energy: -179.096085 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -24.661 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -488.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.705621 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -111.035 Base-Backbone interact. energy: 0.701 local terms energy: -186.495006 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -16.236 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -459.590536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.590536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.190536 (E_RNA) where: Base-Base interactions energy: -246.950 where: short stacking energy: -124.421 Base-Backbone interact. energy: -1.713 local terms energy: -160.526689 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -20.337 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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -952.420661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.420661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.420661 (E_RNA) where: Base-Base interactions energy: -563.200 where: short stacking energy: -229.129 Base-Backbone interact. energy: -0.066 local terms energy: -254.154451 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -54.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -938.676586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.676586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.476586 (E_RNA) where: Base-Base interactions energy: -538.511 where: short stacking energy: -202.718 Base-Backbone interact. energy: 0.481 local terms energy: -249.446126 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -916.251216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.251216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.051216 (E_RNA) where: Base-Base interactions energy: -535.681 where: short stacking energy: -204.579 Base-Backbone interact. energy: -0.621 local terms energy: -228.748867 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -751.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.425759 (E_RNA) where: Base-Base interactions energy: -465.933 where: short stacking energy: -224.175 Base-Backbone interact. energy: -1.704 local terms energy: -254.788343 where: bonds (distance) C4'-P energy: -55.514 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -60.618 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -58.193 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: 13 Temperature: 1.100000 Total energy: -674.937514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.937514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.737514 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -175.001 Base-Backbone interact. energy: -1.374 local terms energy: -215.862312 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -35.609 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: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -749.540681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.540681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.740681 (E_RNA) where: Base-Base interactions energy: -435.380 where: short stacking energy: -163.283 Base-Backbone interact. energy: 2.330 local terms energy: -179.691261 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -590.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962162 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -149.160 Base-Backbone interact. energy: -2.443 local terms energy: -206.474531 where: bonds (distance) C4'-P energy: -51.071 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -27.537 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -610.614830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.614830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414830 (E_RNA) where: Base-Base interactions energy: -379.645 where: short stacking energy: -152.912 Base-Backbone interact. energy: 0.159 local terms energy: -178.929469 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -35.452 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: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -406.806582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406582 (E_RNA) where: Base-Base interactions energy: -222.937 where: short stacking energy: -114.935 Base-Backbone interact. energy: -1.087 local terms energy: -159.382945 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -10.341 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -445.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636481 (E_RNA) where: Base-Base interactions energy: -226.519 where: short stacking energy: -103.387 Base-Backbone interact. energy: 4.250 local terms energy: -172.367661 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -16.097 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: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -974.897385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.897385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.697385 (E_RNA) where: Base-Base interactions energy: -557.178 where: short stacking energy: -213.447 Base-Backbone interact. energy: -1.313 local terms energy: -265.206721 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -61.554 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -937.354479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.354479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754479 (E_RNA) where: Base-Base interactions energy: -544.127 where: short stacking energy: -218.957 Base-Backbone interact. energy: -0.286 local terms energy: -254.341501 where: bonds (distance) C4'-P energy: -51.907 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -958.539628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.539628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.939628 (E_RNA) where: Base-Base interactions energy: -546.842 where: short stacking energy: -203.425 Base-Backbone interact. energy: -0.752 local terms energy: -263.345672 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -791.323672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.323672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.523672 (E_RNA) where: Base-Base interactions energy: -496.152 where: short stacking energy: -249.025 Base-Backbone interact. energy: -0.401 local terms energy: -265.970780 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -55.131 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -67.752 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -795.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.911094 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -207.089 Base-Backbone interact. energy: 0.338 local terms energy: -217.724845 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -648.602212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.602212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802212 (E_RNA) where: Base-Base interactions energy: -368.082 where: short stacking energy: -151.108 Base-Backbone interact. energy: -1.191 local terms energy: -214.528349 where: bonds (distance) C4'-P energy: -61.376 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -624.153834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.153834 (E_RNA) where: Base-Base interactions energy: -359.855 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.836 local terms energy: -209.462602 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -32.274 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: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -575.396497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.396497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.996497 (E_RNA) where: Base-Base interactions energy: -343.000 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.327 local terms energy: -189.669434 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -28.145 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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -446.945189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.945189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.545189 (E_RNA) where: Base-Base interactions energy: -212.942 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.139 local terms energy: -183.463784 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -20.496 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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -408.959517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.959517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959517 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -88.959 Base-Backbone interact. energy: 0.580 local terms energy: -166.604223 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -15.750 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: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -987.615216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.615216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.415216 (E_RNA) where: Base-Base interactions energy: -557.896 where: short stacking energy: -235.392 Base-Backbone interact. energy: -0.068 local terms energy: -278.451434 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -959.811607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.811607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.811607 (E_RNA) where: Base-Base interactions energy: -551.738 where: short stacking energy: -226.597 Base-Backbone interact. energy: -0.282 local terms energy: -263.791658 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -60.584 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -922.442026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.442026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.642026 (E_RNA) where: Base-Base interactions energy: -550.065 where: short stacking energy: -218.195 Base-Backbone interact. energy: -1.840 local terms energy: -233.737244 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -781.397520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.397520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.597520 (E_RNA) where: Base-Base interactions energy: -494.433 where: short stacking energy: -238.504 Base-Backbone interact. energy: -1.018 local terms energy: -257.146757 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -63.553 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -801.453696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.453696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.053696 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -166.974 Base-Backbone interact. energy: 1.167 local terms energy: -227.692281 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -55.860 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -653.497316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.497316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897316 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -164.402 Base-Backbone interact. energy: 3.186 local terms energy: -217.572611 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -37.378 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: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -584.618021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.218021 (E_RNA) where: Base-Base interactions energy: -320.462 where: short stacking energy: -141.887 Base-Backbone interact. energy: 0.370 local terms energy: -205.125961 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -30.570 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -528.032012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.032012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.432012 (E_RNA) where: Base-Base interactions energy: -281.552 where: short stacking energy: -121.465 Base-Backbone interact. energy: -1.207 local terms energy: -196.672927 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -19.825 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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -483.916274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.916274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.916274 (E_RNA) where: Base-Base interactions energy: -261.562 where: short stacking energy: -121.668 Base-Backbone interact. energy: -0.215 local terms energy: -177.139045 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -12.044 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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -415.973962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.973962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.573962 (E_RNA) where: Base-Base interactions energy: -218.746 where: short stacking energy: -91.171 Base-Backbone interact. energy: 0.515 local terms energy: -147.343502 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -6.865 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -983.627470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.627470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.027470 (E_RNA) where: Base-Base interactions energy: -551.884 where: short stacking energy: -223.029 Base-Backbone interact. energy: -0.910 local terms energy: -283.232912 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -58.743 flat angles C4'-P-C4' energy: -64.661 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -966.435268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.435268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.635268 (E_RNA) where: Base-Base interactions energy: -555.752 where: short stacking energy: -238.864 Base-Backbone interact. energy: -0.398 local terms energy: -264.485988 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -42.655 tors. eta vs tors. theta energy: -63.633 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -916.763988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.763988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.763988 (E_RNA) where: Base-Base interactions energy: -532.459 where: short stacking energy: -202.186 Base-Backbone interact. energy: -0.981 local terms energy: -248.323890 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -757.106546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.706546 (E_RNA) where: Base-Base interactions energy: -471.556 where: short stacking energy: -239.613 Base-Backbone interact. energy: 0.350 local terms energy: -262.500992 where: bonds (distance) C4'-P energy: -51.280 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -63.114 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -826.029761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.029761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.829761 (E_RNA) where: Base-Base interactions energy: -468.441 where: short stacking energy: -182.735 Base-Backbone interact. energy: 0.105 local terms energy: -215.493728 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -665.615073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.615073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015073 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -153.296 Base-Backbone interact. energy: -1.943 local terms energy: -211.886365 where: bonds (distance) C4'-P energy: -55.865 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -33.683 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -595.246984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.246984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646984 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.981 local terms energy: -179.443757 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -544.308395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908395 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.643 local terms energy: -179.433939 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -55.361 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -456.206977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006977 (E_RNA) where: Base-Base interactions energy: -250.955 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.582 local terms energy: -143.469988 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -1.196 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: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -451.948555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.948555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.148555 (E_RNA) where: Base-Base interactions energy: -227.145 where: short stacking energy: -112.214 Base-Backbone interact. energy: -1.288 local terms energy: -176.715341 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -16.431 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: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -988.837994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.837994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.837994 (E_RNA) where: Base-Base interactions energy: -572.446 where: short stacking energy: -236.786 Base-Backbone interact. energy: -2.109 local terms energy: -270.283357 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -59.428 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -971.452705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.452705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.252705 (E_RNA) where: Base-Base interactions energy: -564.628 where: short stacking energy: -229.684 Base-Backbone interact. energy: -1.036 local terms energy: -254.589346 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -924.936335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.936335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.936335 (E_RNA) where: Base-Base interactions energy: -537.147 where: short stacking energy: -222.782 Base-Backbone interact. energy: 0.617 local terms energy: -253.406522 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -65.043 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -832.651934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.651934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.051934 (E_RNA) where: Base-Base interactions energy: -449.142 where: short stacking energy: -181.141 Base-Backbone interact. energy: 4.776 local terms energy: -249.685340 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -763.408799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.408799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.208799 (E_RNA) where: Base-Base interactions energy: -478.146 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.488 local terms energy: -259.574232 where: bonds (distance) C4'-P energy: -57.923 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -694.737079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.737079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.137079 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -181.681 Base-Backbone interact. energy: -0.719 local terms energy: -214.942399 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -47.501 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -584.270217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.270217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470217 (E_RNA) where: Base-Base interactions energy: -326.299 where: short stacking energy: -140.702 Base-Backbone interact. energy: -0.291 local terms energy: -174.879647 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -29.065 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: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -560.398981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798981 (E_RNA) where: Base-Base interactions energy: -330.562 where: short stacking energy: -136.473 Base-Backbone interact. energy: -1.558 local terms energy: -179.679304 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -19.683 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: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -566.104309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.304309 (E_RNA) where: Base-Base interactions energy: -309.090 where: short stacking energy: -132.405 Base-Backbone interact. energy: -1.043 local terms energy: -191.170528 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -29.429 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: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -458.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.471185 (E_RNA) where: Base-Base interactions energy: -244.688 where: short stacking energy: -126.058 Base-Backbone interact. energy: -0.026 local terms energy: -161.757344 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -18.012 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1008.070652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.070652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.870652 (E_RNA) where: Base-Base interactions energy: -582.583 where: short stacking energy: -247.918 Base-Backbone interact. energy: -1.035 local terms energy: -273.252269 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -960.385944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.385944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.185944 (E_RNA) where: Base-Base interactions energy: -543.663 where: short stacking energy: -235.656 Base-Backbone interact. energy: -1.519 local terms energy: -264.003624 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -914.340367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.340367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.340367 (E_RNA) where: Base-Base interactions energy: -526.769 where: short stacking energy: -200.940 Base-Backbone interact. energy: -1.571 local terms energy: -251.000550 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -58.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -866.620450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.620450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.820450 (E_RNA) where: Base-Base interactions energy: -506.632 where: short stacking energy: -197.403 Base-Backbone interact. energy: 4.885 local terms energy: -228.073449 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -767.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.383391 (E_RNA) where: Base-Base interactions energy: -490.861 where: short stacking energy: -234.933 Base-Backbone interact. energy: 1.241 local terms energy: -250.763356 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -71.588 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -667.315376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.315376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.115376 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -171.330 Base-Backbone interact. energy: -2.206 local terms energy: -213.327482 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -34.856 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: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -587.816880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.816880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216880 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -138.943 Base-Backbone interact. energy: 0.991 local terms energy: -191.269307 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -28.434 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: 18 Temperature: 1.250000 Total energy: -582.788031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.388031 (E_RNA) where: Base-Base interactions energy: -334.920 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.922 local terms energy: -196.545880 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -654.007433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.007433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.607433 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -169.441 Base-Backbone interact. energy: 1.393 local terms energy: -208.252171 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -47.913 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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -465.816118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416118 (E_RNA) where: Base-Base interactions energy: -249.029 where: short stacking energy: -122.867 Base-Backbone interact. energy: 2.318 local terms energy: -168.704749 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -18.419 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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1007.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.472826 (E_RNA) where: Base-Base interactions energy: -590.166 where: short stacking energy: -254.826 Base-Backbone interact. energy: -1.404 local terms energy: -273.903068 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -40.134 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -972.044228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.044228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.644228 (E_RNA) where: Base-Base interactions energy: -576.410 where: short stacking energy: -234.351 Base-Backbone interact. energy: -1.697 local terms energy: -244.537248 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -917.674960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.674960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.674960 (E_RNA) where: Base-Base interactions energy: -521.740 where: short stacking energy: -215.027 Base-Backbone interact. energy: -1.473 local terms energy: -259.461721 where: bonds (distance) C4'-P energy: -55.096 bonds (distance) P-C4' energy: -56.184 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -43.731 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -845.972269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.972269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.372269 (E_RNA) where: Base-Base interactions energy: -471.592 where: short stacking energy: -182.282 Base-Backbone interact. energy: 0.857 local terms energy: -236.637406 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -745.805569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.805569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.005569 (E_RNA) where: Base-Base interactions energy: -482.758 where: short stacking energy: -229.150 Base-Backbone interact. energy: -0.623 local terms energy: -233.624856 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -63.073 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -687.660436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.660436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.860436 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -185.329 Base-Backbone interact. energy: -3.027 local terms energy: -219.769959 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.861 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -616.440715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.440715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640715 (E_RNA) where: Base-Base interactions energy: -330.432 where: short stacking energy: -152.912 Base-Backbone interact. energy: -1.297 local terms energy: -192.911798 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -29.012 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: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -656.504126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.504126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.904126 (E_RNA) where: Base-Base interactions energy: -352.159 where: short stacking energy: -147.279 Base-Backbone interact. energy: 1.080 local terms energy: -220.825283 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -37.733 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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -535.159426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.759426 (E_RNA) where: Base-Base interactions energy: -302.257 where: short stacking energy: -136.620 Base-Backbone interact. energy: -1.105 local terms energy: -181.397367 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -29.178 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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -404.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.438430 (E_RNA) where: Base-Base interactions energy: -193.701 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.523 local terms energy: -163.213942 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -9.743 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1043.598119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.598119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.198119 (E_RNA) where: Base-Base interactions energy: -618.679 where: short stacking energy: -279.128 Base-Backbone interact. energy: -0.499 local terms energy: -275.020363 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -75.686 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -967.914386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.914386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.514386 (E_RNA) where: Base-Base interactions energy: -562.926 where: short stacking energy: -225.788 Base-Backbone interact. energy: -1.079 local terms energy: -254.508601 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -38.379 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -959.330422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.330422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.530422 (E_RNA) where: Base-Base interactions energy: -568.756 where: short stacking energy: -232.426 Base-Backbone interact. energy: 0.440 local terms energy: -263.213709 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -60.970 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -894.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.586979 (E_RNA) where: Base-Base interactions energy: -509.480 where: short stacking energy: -189.522 Base-Backbone interact. energy: -1.963 local terms energy: -241.144541 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -58.778 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -755.890762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.890762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.090762 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -237.253 Base-Backbone interact. energy: 2.888 local terms energy: -240.859395 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -58.169 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -678.445147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.445147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.245147 (E_RNA) where: Base-Base interactions energy: -409.370 where: short stacking energy: -179.082 Base-Backbone interact. energy: 1.436 local terms energy: -218.311438 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -46.646 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -711.531290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.531290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.531290 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -188.751 Base-Backbone interact. energy: -0.661 local terms energy: -227.460445 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -40.703 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -49.256 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: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -622.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280484 (E_RNA) where: Base-Base interactions energy: -330.541 where: short stacking energy: -130.273 Base-Backbone interact. energy: -1.316 local terms energy: -177.423732 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: -113.400 (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: 20 Temperature: 1.300000 Total energy: -461.015767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.015767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.215767 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -98.078 Base-Backbone interact. energy: -1.496 local terms energy: -168.566876 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: -55.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -449.872343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.872343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.272343 (E_RNA) where: Base-Base interactions energy: -216.274 where: short stacking energy: -105.641 Base-Backbone interact. energy: 0.922 local terms energy: -176.920319 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -12.611 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: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1039.680835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.680835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.280835 (E_RNA) where: Base-Base interactions energy: -609.137 where: short stacking energy: -255.041 Base-Backbone interact. energy: -0.359 local terms energy: -280.784035 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -983.014734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.014734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.814734 (E_RNA) where: Base-Base interactions energy: -581.552 where: short stacking energy: -237.430 Base-Backbone interact. energy: -0.655 local terms energy: -249.607324 where: bonds (distance) C4'-P energy: -57.570 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -941.480607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.480607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.680607 (E_RNA) where: Base-Base interactions energy: -550.798 where: short stacking energy: -228.731 Base-Backbone interact. energy: -1.136 local terms energy: -261.747252 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -896.034554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.034554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.634554 (E_RNA) where: Base-Base interactions energy: -512.392 where: short stacking energy: -209.169 Base-Backbone interact. energy: -0.737 local terms energy: -242.504914 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -769.631431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.631431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.831431 (E_RNA) where: Base-Base interactions energy: -488.960 where: short stacking energy: -232.250 Base-Backbone interact. energy: -0.924 local terms energy: -250.948051 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -63.414 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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -755.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.706228 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -190.731 Base-Backbone interact. energy: -0.906 local terms energy: -235.963296 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -54.226 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: 21 Temperature: 1.200000 Total energy: -657.611324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.611324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611324 (E_RNA) where: Base-Base interactions energy: -400.842 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.612 local terms energy: -211.157224 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -37.083 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -669.571071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.571071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.171071 (E_RNA) where: Base-Base interactions energy: -361.641 where: short stacking energy: -146.153 Base-Backbone interact. energy: 0.704 local terms energy: -177.234161 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -532.165267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.165267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.165267 (E_RNA) where: Base-Base interactions energy: -291.056 where: short stacking energy: -125.008 Base-Backbone interact. energy: 2.242 local terms energy: -171.351604 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -23.805 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: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -517.086251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.086251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.086251 (E_RNA) where: Base-Base interactions energy: -258.532 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.690 local terms energy: -176.864040 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -19.215 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1026.392837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.392837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.792837 (E_RNA) where: Base-Base interactions energy: -607.845 where: short stacking energy: -251.330 Base-Backbone interact. energy: -0.615 local terms energy: -270.332271 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -984.198353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.198353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.398353 (E_RNA) where: Base-Base interactions energy: -563.770 where: short stacking energy: -232.709 Base-Backbone interact. energy: -1.482 local terms energy: -273.146254 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -935.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.519874 (E_RNA) where: Base-Base interactions energy: -557.228 where: short stacking energy: -216.959 Base-Backbone interact. energy: 0.144 local terms energy: -247.435860 where: bonds (distance) C4'-P energy: -50.568 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -52.285 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -58.578 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -853.130881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.130881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.930881 (E_RNA) where: Base-Base interactions energy: -489.452 where: short stacking energy: -205.943 Base-Backbone interact. energy: -1.520 local terms energy: -219.958764 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -787.850188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.850188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.250188 (E_RNA) where: Base-Base interactions energy: -460.985 where: short stacking energy: -195.522 Base-Backbone interact. energy: -0.324 local terms energy: -241.941332 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -57.372 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -732.521664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.521664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.721664 (E_RNA) where: Base-Base interactions energy: -474.445 where: short stacking energy: -205.481 Base-Backbone interact. energy: 1.499 local terms energy: -230.775933 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -56.842 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: 22 Temperature: 1.200000 Total energy: -799.198163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.198163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.998163 (E_RNA) where: Base-Base interactions energy: -432.567 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.195 local terms energy: -215.236322 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -565.065025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.265025 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -135.014 Base-Backbone interact. energy: -0.279 local terms energy: -183.921892 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -24.266 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -550.287972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287972 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.995 local terms energy: -165.861526 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -25.098 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: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -546.145519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.545519 (E_RNA) where: Base-Base interactions energy: -285.822 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.181 local terms energy: -175.541956 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -17.124 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: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1017.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.940001 (E_RNA) where: Base-Base interactions energy: -590.715 where: short stacking energy: -247.812 Base-Backbone interact. energy: -1.513 local terms energy: -275.712178 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -70.077 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -988.111922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.111922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511922 (E_RNA) where: Base-Base interactions energy: -560.244 where: short stacking energy: -235.178 Base-Backbone interact. energy: -0.562 local terms energy: -279.706399 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -951.226154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.226154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.626154 (E_RNA) where: Base-Base interactions energy: -569.970 where: short stacking energy: -220.410 Base-Backbone interact. energy: -1.051 local terms energy: -250.604814 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -804.003320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.003320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.603320 (E_RNA) where: Base-Base interactions energy: -475.522 where: short stacking energy: -211.372 Base-Backbone interact. energy: -0.327 local terms energy: -241.753657 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -52.586 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -57.512 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: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -853.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.363039 (E_RNA) where: Base-Base interactions energy: -496.861 where: short stacking energy: -216.966 Base-Backbone interact. energy: 1.220 local terms energy: -215.721704 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: -142.200 (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: 23 Temperature: 1.150000 Total energy: -832.244666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.244666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.644666 (E_RNA) where: Base-Base interactions energy: -463.948 where: short stacking energy: -189.444 Base-Backbone interact. energy: -0.801 local terms energy: -219.896462 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -698.403075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.403075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.603075 (E_RNA) where: Base-Base interactions energy: -444.059 where: short stacking energy: -206.489 Base-Backbone interact. energy: -0.502 local terms energy: -225.042323 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.275 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: 23 Temperature: 1.250000 Total energy: -588.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.479931 (E_RNA) where: Base-Base interactions energy: -306.483 where: short stacking energy: -130.994 Base-Backbone interact. energy: 2.496 local terms energy: -201.492579 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -39.679 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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -539.967788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.967788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.967788 (E_RNA) where: Base-Base interactions energy: -306.221 where: short stacking energy: -143.340 Base-Backbone interact. energy: -1.780 local terms energy: -195.966737 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -27.551 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: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -576.558051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.558051 (E_RNA) where: Base-Base interactions energy: -298.755 where: short stacking energy: -122.634 Base-Backbone interact. energy: 3.731 local terms energy: -191.533832 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -49.714 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: -90.000 (S_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: 24 Temperature: 0.900000 Total energy: -1022.422633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.422633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.022633 (E_RNA) where: Base-Base interactions energy: -590.783 where: short stacking energy: -240.515 Base-Backbone interact. energy: -1.131 local terms energy: -281.108270 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1001.362302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.762302 (E_RNA) where: Base-Base interactions energy: -587.202 where: short stacking energy: -242.726 Base-Backbone interact. energy: 0.021 local terms energy: -266.581403 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -918.543356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.543356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.143356 (E_RNA) where: Base-Base interactions energy: -535.333 where: short stacking energy: -239.373 Base-Backbone interact. energy: 0.473 local terms energy: -261.283829 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -833.016738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.016738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.616738 (E_RNA) where: Base-Base interactions energy: -497.776 where: short stacking energy: -216.876 Base-Backbone interact. energy: 0.733 local terms energy: -249.573708 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -66.646 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: 24 Temperature: 1.100000 Total energy: -885.105014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.105014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.505014 (E_RNA) where: Base-Base interactions energy: -505.810 where: short stacking energy: -213.457 Base-Backbone interact. energy: 3.715 local terms energy: -235.410138 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -61.806 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -823.509810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.509810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.509810 (E_RNA) where: Base-Base interactions energy: -465.988 where: short stacking energy: -179.264 Base-Backbone interact. energy: -0.679 local terms energy: -221.843157 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -636.854671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.854671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054671 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -179.644 Base-Backbone interact. energy: -0.510 local terms energy: -222.998075 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.602 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: 24 Temperature: 1.250000 Total energy: -584.872903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.872903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.272903 (E_RNA) where: Base-Base interactions energy: -313.792 where: short stacking energy: -161.649 Base-Backbone interact. energy: -1.439 local terms energy: -185.041482 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -27.791 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -610.138675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.138675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338675 (E_RNA) where: Base-Base interactions energy: -328.559 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.636 local terms energy: -198.143647 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -52.816 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -38.228 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: 24 Temperature: 1.350000 Total energy: -552.629840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.229840 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -129.448 Base-Backbone interact. energy: -1.008 local terms energy: -177.815635 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1041.229849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.229849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.029849 (E_RNA) where: Base-Base interactions energy: -615.518 where: short stacking energy: -259.574 Base-Backbone interact. energy: -0.778 local terms energy: -273.734531 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -943.943780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.943780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.543780 (E_RNA) where: Base-Base interactions energy: -545.556 where: short stacking energy: -219.298 Base-Backbone interact. energy: -1.526 local terms energy: -265.461444 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -59.466 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -60.849 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -945.094658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.094658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.694658 (E_RNA) where: Base-Base interactions energy: -547.999 where: short stacking energy: -210.705 Base-Backbone interact. energy: 0.017 local terms energy: -247.713194 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -935.987184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.987184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.987184 (E_RNA) where: Base-Base interactions energy: -524.230 where: short stacking energy: -227.938 Base-Backbone interact. energy: -0.306 local terms energy: -267.450718 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -74.001 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -832.195171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.595171 (E_RNA) where: Base-Base interactions energy: -494.821 where: short stacking energy: -224.027 Base-Backbone interact. energy: -1.276 local terms energy: -242.497580 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: -93.600 (S_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: 25 Temperature: 1.150000 Total energy: -823.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.837317 (E_RNA) where: Base-Base interactions energy: -457.744 where: short stacking energy: -188.158 Base-Backbone interact. energy: -0.164 local terms energy: -224.929525 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: -140.400 (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: 25 Temperature: 1.200000 Total energy: -661.578129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.578129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.778129 (E_RNA) where: Base-Base interactions energy: -397.070 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.638 local terms energy: -235.070672 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -52.278 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: 25 Temperature: 1.250000 Total energy: -632.109542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.109542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709542 (E_RNA) where: Base-Base interactions energy: -329.113 where: short stacking energy: -152.176 Base-Backbone interact. energy: 0.884 local terms energy: -217.479777 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.741 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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -584.280512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.280512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680512 (E_RNA) where: Base-Base interactions energy: -302.167 where: short stacking energy: -150.958 Base-Backbone interact. energy: 2.774 local terms energy: -191.287579 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -28.526 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: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -551.715617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.715617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.715617 (E_RNA) where: Base-Base interactions energy: -325.901 where: short stacking energy: -130.145 Base-Backbone interact. energy: -2.535 local terms energy: -178.279200 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -23.538 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1043.728135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.728135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.928135 (E_RNA) where: Base-Base interactions energy: -606.496 where: short stacking energy: -270.626 Base-Backbone interact. energy: -0.533 local terms energy: -290.899136 where: bonds (distance) C4'-P energy: -62.247 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -958.633004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.633004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.033004 (E_RNA) where: Base-Base interactions energy: -565.631 where: short stacking energy: -245.091 Base-Backbone interact. energy: 0.275 local terms energy: -263.677439 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -68.462 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -943.024838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.024838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.824838 (E_RNA) where: Base-Base interactions energy: -541.623 where: short stacking energy: -214.842 Base-Backbone interact. energy: -1.550 local terms energy: -248.651255 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -955.853058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.853058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.453058 (E_RNA) where: Base-Base interactions energy: -549.539 where: short stacking energy: -222.878 Base-Backbone interact. energy: -1.268 local terms energy: -264.645418 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -859.389217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.389217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.189217 (E_RNA) where: Base-Base interactions energy: -485.462 where: short stacking energy: -201.844 Base-Backbone interact. energy: 0.840 local terms energy: -232.567396 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -822.295562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.295562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.295562 (E_RNA) where: Base-Base interactions energy: -486.607 where: short stacking energy: -199.805 Base-Backbone interact. energy: -2.046 local terms energy: -234.642690 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -56.623 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -684.843443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.843443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.643443 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -206.514 Base-Backbone interact. energy: 0.511 local terms energy: -230.491480 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -56.592 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -59.838 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -617.774557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.774557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.174557 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.286 local terms energy: -194.375112 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -28.565 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: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -623.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.228311 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -131.285 Base-Backbone interact. energy: -0.093 local terms energy: -206.199954 where: bonds (distance) C4'-P energy: -57.165 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -569.115235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.315235 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -146.076 Base-Backbone interact. energy: 3.308 local terms energy: -176.817334 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -23.672 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1048.170000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.170000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.770000 (E_RNA) where: Base-Base interactions energy: -617.700 where: short stacking energy: -268.844 Base-Backbone interact. energy: -0.655 local terms energy: -280.415372 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -64.450 flat angles P-C4'-P energy: -38.216 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -967.164528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.164528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.764528 (E_RNA) where: Base-Base interactions energy: -556.523 where: short stacking energy: -245.981 Base-Backbone interact. energy: -1.477 local terms energy: -277.763900 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -943.446448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.446448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.046448 (E_RNA) where: Base-Base interactions energy: -545.919 where: short stacking energy: -219.878 Base-Backbone interact. energy: -0.401 local terms energy: -247.725514 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -957.726516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.726516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.326516 (E_RNA) where: Base-Base interactions energy: -550.587 where: short stacking energy: -219.627 Base-Backbone interact. energy: 1.525 local terms energy: -259.264201 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -62.167 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -872.755392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.755392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.755392 (E_RNA) where: Base-Base interactions energy: -503.727 where: short stacking energy: -199.322 Base-Backbone interact. energy: -0.962 local terms energy: -224.065995 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -831.873334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.873334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.073334 (E_RNA) where: Base-Base interactions energy: -498.329 where: short stacking energy: -191.335 Base-Backbone interact. energy: 2.976 local terms energy: -235.720936 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -54.144 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -653.113947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.113947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313947 (E_RNA) where: Base-Base interactions energy: -398.786 where: short stacking energy: -195.200 Base-Backbone interact. energy: 0.994 local terms energy: -226.522177 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -52.029 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: 27 Temperature: 1.250000 Total energy: -653.645776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.645776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445776 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.684 local terms energy: -177.080950 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -623.129939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.129939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729939 (E_RNA) where: Base-Base interactions energy: -354.115 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.722 local terms energy: -183.337372 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -31.284 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: 27 Temperature: 1.350000 Total energy: -553.667300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.667300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.667300 (E_RNA) where: Base-Base interactions energy: -337.305 where: short stacking energy: -142.368 Base-Backbone interact. energy: -1.516 local terms energy: -169.846602 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -27.095 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1041.609285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.609285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.409285 (E_RNA) where: Base-Base interactions energy: -612.540 where: short stacking energy: -276.819 Base-Backbone interact. energy: 0.028 local terms energy: -277.897106 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -39.466 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -943.797661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.797661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.797661 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -237.841 Base-Backbone interact. energy: -2.144 local terms energy: -271.292980 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -58.405 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -41.117 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -974.404915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.404915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.804915 (E_RNA) where: Base-Base interactions energy: -575.654 where: short stacking energy: -243.849 Base-Backbone interact. energy: 0.266 local terms energy: -251.416989 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -912.659616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.659616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.059616 (E_RNA) where: Base-Base interactions energy: -527.420 where: short stacking energy: -221.064 Base-Backbone interact. energy: -0.355 local terms energy: -237.285483 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -54.904 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -880.910915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.910915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.710915 (E_RNA) where: Base-Base interactions energy: -520.499 where: short stacking energy: -215.203 Base-Backbone interact. energy: 2.187 local terms energy: -220.399176 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: -142.200 (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: 28 Temperature: 1.150000 Total energy: -827.097958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.097958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.297958 (E_RNA) where: Base-Base interactions energy: -486.080 where: short stacking energy: -206.891 Base-Backbone interact. energy: -0.218 local terms energy: -240.000171 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -56.618 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -680.982659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.982659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.982659 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -190.875 Base-Backbone interact. energy: -0.263 local terms energy: -206.360802 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -643.429317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.429317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.429317 (E_RNA) where: Base-Base interactions energy: -378.101 where: short stacking energy: -181.247 Base-Backbone interact. energy: -1.299 local terms energy: -237.029747 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -54.072 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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -542.571103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.571103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.171103 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -120.093 Base-Backbone interact. energy: -1.637 local terms energy: -203.863028 where: bonds (distance) C4'-P energy: -58.054 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -51.975 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -21.904 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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -479.340361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.540361 (E_RNA) where: Base-Base interactions energy: -286.389 where: short stacking energy: -119.334 Base-Backbone interact. energy: 2.052 local terms energy: -148.203642 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -16.464 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: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1033.462195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.462195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.262195 (E_RNA) where: Base-Base interactions energy: -600.130 where: short stacking energy: -250.680 Base-Backbone interact. energy: -0.821 local terms energy: -281.311186 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -944.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.202747 (E_RNA) where: Base-Base interactions energy: -561.880 where: short stacking energy: -231.126 Base-Backbone interact. energy: -1.526 local terms energy: -252.796799 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -55.029 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -957.279399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.279399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.079399 (E_RNA) where: Base-Base interactions energy: -568.933 where: short stacking energy: -220.875 Base-Backbone interact. energy: -0.461 local terms energy: -236.685200 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -59.197 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -881.821141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.821141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.421141 (E_RNA) where: Base-Base interactions energy: -511.991 where: short stacking energy: -204.787 Base-Backbone interact. energy: -1.864 local terms energy: -227.566722 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -51.969 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -926.880830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.880830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.480830 (E_RNA) where: Base-Base interactions energy: -532.711 where: short stacking energy: -216.401 Base-Backbone interact. energy: -0.512 local terms energy: -244.257972 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -56.746 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -793.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.077048 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -212.342 Base-Backbone interact. energy: -1.157 local terms energy: -221.719376 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -666.782388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.782388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582388 (E_RNA) where: Base-Base interactions energy: -372.808 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.735 local terms energy: -196.040242 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -614.752899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.752899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.952899 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.239 local terms energy: -221.861514 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -48.420 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -550.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.359601 (E_RNA) where: Base-Base interactions energy: -296.708 where: short stacking energy: -135.925 Base-Backbone interact. energy: -1.072 local terms energy: -184.579461 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -29.191 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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -488.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.451488 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -99.064 Base-Backbone interact. energy: -0.506 local terms energy: -190.921500 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -14.874 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: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1055.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.215580 (E_RNA) where: Base-Base interactions energy: -631.030 where: short stacking energy: -288.231 Base-Backbone interact. energy: -0.910 local terms energy: -277.275888 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -953.684278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.684278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.684278 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -242.534 Base-Backbone interact. energy: -2.512 local terms energy: -266.057149 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -960.046610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.046610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.646610 (E_RNA) where: Base-Base interactions energy: -551.693 where: short stacking energy: -236.525 Base-Backbone interact. energy: -1.214 local terms energy: -257.739988 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -906.777477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.777477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.177477 (E_RNA) where: Base-Base interactions energy: -522.100 where: short stacking energy: -219.656 Base-Backbone interact. energy: -1.327 local terms energy: -235.750623 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -54.051 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -898.597154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.597154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.397154 (E_RNA) where: Base-Base interactions energy: -509.386 where: short stacking energy: -208.735 Base-Backbone interact. energy: -0.692 local terms energy: -237.319010 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -56.103 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -780.967971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.967971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.367971 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -168.155 Base-Backbone interact. energy: -1.505 local terms energy: -243.714913 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -706.679554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.679554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679554 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -176.230 Base-Backbone interact. energy: -0.377 local terms energy: -227.825693 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -500.565689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.565689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.365689 (E_RNA) where: Base-Base interactions energy: -284.374 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.054 local terms energy: -190.937206 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -24.640 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -501.424980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.624980 (E_RNA) where: Base-Base interactions energy: -285.152 where: short stacking energy: -121.741 Base-Backbone interact. energy: 0.406 local terms energy: -187.879117 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -23.748 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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -537.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.581745 (E_RNA) where: Base-Base interactions energy: -291.330 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.528 local terms energy: -173.724096 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -29.708 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1066.490933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.490933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.290933 (E_RNA) where: Base-Base interactions energy: -616.389 where: short stacking energy: -263.733 Base-Backbone interact. energy: -0.344 local terms energy: -298.558350 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -988.716036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.716036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.716036 (E_RNA) where: Base-Base interactions energy: -586.628 where: short stacking energy: -247.055 Base-Backbone interact. energy: -1.144 local terms energy: -256.943648 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -65.772 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -926.122457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.122457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.522457 (E_RNA) where: Base-Base interactions energy: -554.869 where: short stacking energy: -237.233 Base-Backbone interact. energy: -0.006 local terms energy: -241.647405 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -888.389689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.389689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.789689 (E_RNA) where: Base-Base interactions energy: -500.752 where: short stacking energy: -207.343 Base-Backbone interact. energy: -0.108 local terms energy: -239.929759 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -888.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.911243 (E_RNA) where: Base-Base interactions energy: -520.138 where: short stacking energy: -213.124 Base-Backbone interact. energy: -1.430 local terms energy: -221.343798 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -788.290190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.890190 (E_RNA) where: Base-Base interactions energy: -441.436 where: short stacking energy: -167.970 Base-Backbone interact. energy: -1.731 local terms energy: -231.723622 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: -113.400 (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: 31 Temperature: 1.200000 Total energy: -677.016531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.016531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816531 (E_RNA) where: Base-Base interactions energy: -370.775 where: short stacking energy: -155.916 Base-Backbone interact. energy: -1.534 local terms energy: -207.507050 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -530.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788835 (E_RNA) where: Base-Base interactions energy: -313.824 where: short stacking energy: -150.297 Base-Backbone interact. energy: 1.388 local terms energy: -191.352786 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -22.262 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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -507.863141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.863141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.063141 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.621 local terms energy: -201.500736 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -54.705 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -27.846 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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -501.133510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.133510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.333510 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -114.292 Base-Backbone interact. energy: -1.025 local terms energy: -168.218982 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -19.513 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: 32 Temperature: 0.900000 Total energy: -1050.342976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.342976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.742976 (E_RNA) where: Base-Base interactions energy: -616.109 where: short stacking energy: -263.184 Base-Backbone interact. energy: -0.254 local terms energy: -286.380119 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -79.959 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -987.561903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.561903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.161903 (E_RNA) where: Base-Base interactions energy: -563.262 where: short stacking energy: -245.378 Base-Backbone interact. energy: -1.968 local terms energy: -272.931600 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -63.534 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -942.393245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.393245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.793245 (E_RNA) where: Base-Base interactions energy: -574.223 where: short stacking energy: -230.413 Base-Backbone interact. energy: 1.307 local terms energy: -239.876930 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -58.553 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -904.136430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.136430 (E_RNA) where: Base-Base interactions energy: -513.641 where: short stacking energy: -200.381 Base-Backbone interact. energy: -1.196 local terms energy: -245.299351 where: bonds (distance) C4'-P energy: -57.584 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -903.192799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.192799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.792799 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -214.023 Base-Backbone interact. energy: -0.433 local terms energy: -232.275607 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -52.718 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -857.561873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.561873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.161873 (E_RNA) where: Base-Base interactions energy: -512.380 where: short stacking energy: -199.730 Base-Backbone interact. energy: -1.911 local terms energy: -220.871132 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -53.698 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -671.710924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.710924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510924 (E_RNA) where: Base-Base interactions energy: -339.211 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.380 local terms energy: -234.919802 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -57.716 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -541.233703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.433703 (E_RNA) where: Base-Base interactions energy: -316.461 where: short stacking energy: -149.959 Base-Backbone interact. energy: -0.427 local terms energy: -195.546100 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -24.795 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -533.097314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.097314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.897314 (E_RNA) where: Base-Base interactions energy: -271.151 where: short stacking energy: -126.889 Base-Backbone interact. energy: -0.255 local terms energy: -182.491742 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -15.769 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: 32 Temperature: 1.350000 Total energy: -492.563255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.563255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.763255 (E_RNA) where: Base-Base interactions energy: -290.848 where: short stacking energy: -135.825 Base-Backbone interact. energy: 0.292 local terms energy: -173.206688 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -22.622 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: 33 Temperature: 0.900000 Total energy: -1042.102803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.102803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.902803 (E_RNA) where: Base-Base interactions energy: -604.722 where: short stacking energy: -258.721 Base-Backbone interact. energy: -0.505 local terms energy: -285.676191 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -929.530411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.930411 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -228.175 Base-Backbone interact. energy: -0.812 local terms energy: -266.327289 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -955.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.145281 (E_RNA) where: Base-Base interactions energy: -537.611 where: short stacking energy: -232.893 Base-Backbone interact. energy: -0.067 local terms energy: -266.467551 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -962.607598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.607598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.207598 (E_RNA) where: Base-Base interactions energy: -555.797 where: short stacking energy: -246.128 Base-Backbone interact. energy: -0.330 local terms energy: -257.080534 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -66.010 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -921.290958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.290958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.890958 (E_RNA) where: Base-Base interactions energy: -537.389 where: short stacking energy: -233.700 Base-Backbone interact. energy: 4.487 local terms energy: -238.988771 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -54.391 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -854.916156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.916156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.316156 (E_RNA) where: Base-Base interactions energy: -504.701 where: short stacking energy: -209.872 Base-Backbone interact. energy: 0.559 local terms energy: -230.173548 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -711.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.012024 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -184.388 Base-Backbone interact. energy: -2.148 local terms energy: -205.877748 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -545.374827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.974827 (E_RNA) where: Base-Base interactions energy: -283.861 where: short stacking energy: -134.169 Base-Backbone interact. energy: -2.171 local terms energy: -172.942191 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -26.258 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -529.906059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.906059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.506059 (E_RNA) where: Base-Base interactions energy: -300.233 where: short stacking energy: -141.872 Base-Backbone interact. energy: 1.655 local terms energy: -189.927821 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -30.005 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -452.461506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.461506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.461506 (E_RNA) where: Base-Base interactions energy: -247.440 where: short stacking energy: -108.991 Base-Backbone interact. energy: -1.116 local terms energy: -176.905261 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -44.905 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -18.269 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: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1049.600108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.600108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.200108 (E_RNA) where: Base-Base interactions energy: -617.539 where: short stacking energy: -266.908 Base-Backbone interact. energy: -1.327 local terms energy: -281.333576 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -956.234034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.234034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.634034 (E_RNA) where: Base-Base interactions energy: -575.181 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.963 local terms energy: -250.490008 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -958.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.957981 (E_RNA) where: Base-Base interactions energy: -558.653 where: short stacking energy: -244.229 Base-Backbone interact. energy: -0.361 local terms energy: -247.943973 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -947.117180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.117180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.917180 (E_RNA) where: Base-Base interactions energy: -536.258 where: short stacking energy: -225.547 Base-Backbone interact. energy: 2.151 local terms energy: -261.810917 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -892.539754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.539754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.739754 (E_RNA) where: Base-Base interactions energy: -511.557 where: short stacking energy: -199.422 Base-Backbone interact. energy: -0.499 local terms energy: -234.682956 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -53.504 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -845.778730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.778730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.178730 (E_RNA) where: Base-Base interactions energy: -483.904 where: short stacking energy: -202.003 Base-Backbone interact. energy: -0.672 local terms energy: -240.603468 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -739.441577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.441577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.441577 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -179.530 Base-Backbone interact. energy: -0.396 local terms energy: -217.578138 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -650.159899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.159899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359899 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.343 local terms energy: -182.378976 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -528.610336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.410336 (E_RNA) where: Base-Base interactions energy: -297.491 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.992 local terms energy: -186.927436 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -23.560 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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -433.835756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.835756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.035756 (E_RNA) where: Base-Base interactions energy: -239.146 where: short stacking energy: -100.010 Base-Backbone interact. energy: 3.693 local terms energy: -169.582244 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -8.217 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: 35 Temperature: 0.900000 Total energy: -1046.883101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.883101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.683101 (E_RNA) where: Base-Base interactions energy: -617.839 where: short stacking energy: -259.494 Base-Backbone interact. energy: -0.501 local terms energy: -277.342849 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -965.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.544540 (E_RNA) where: Base-Base interactions energy: -569.089 where: short stacking energy: -235.045 Base-Backbone interact. energy: -0.778 local terms energy: -267.677793 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -61.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -958.483533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.483533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.283533 (E_RNA) where: Base-Base interactions energy: -562.075 where: short stacking energy: -247.496 Base-Backbone interact. energy: -0.644 local terms energy: -244.564508 where: bonds (distance) C4'-P energy: -43.023 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -914.990390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.990390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.790390 (E_RNA) where: Base-Base interactions energy: -505.177 where: short stacking energy: -199.588 Base-Backbone interact. energy: -2.166 local terms energy: -256.447951 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -906.042685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.042685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.842685 (E_RNA) where: Base-Base interactions energy: -532.438 where: short stacking energy: -216.048 Base-Backbone interact. energy: -1.153 local terms energy: -221.251902 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -831.484942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.484942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.684942 (E_RNA) where: Base-Base interactions energy: -500.999 where: short stacking energy: -194.192 Base-Backbone interact. energy: 0.113 local terms energy: -211.798150 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -719.565314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.565314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165314 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -169.690 Base-Backbone interact. energy: 0.146 local terms energy: -222.755709 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -639.945397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.945397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.545397 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.869 local terms energy: -183.257239 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -546.989902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589902 (E_RNA) where: Base-Base interactions energy: -306.420 where: short stacking energy: -133.151 Base-Backbone interact. energy: 3.189 local terms energy: -202.358991 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -25.610 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -441.330902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.330902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.530902 (E_RNA) where: Base-Base interactions energy: -229.457 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.499 local terms energy: -182.575056 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -21.998 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: 36 Temperature: 0.900000 Total energy: -1040.644593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.644593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.244593 (E_RNA) where: Base-Base interactions energy: -611.529 where: short stacking energy: -276.704 Base-Backbone interact. energy: -1.061 local terms energy: -278.655058 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -81.201 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -966.712498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.712498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.912498 (E_RNA) where: Base-Base interactions energy: -551.731 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.206 local terms energy: -286.975749 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -55.106 flat angles C4'-P-C4' energy: -62.615 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -65.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -921.263283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.263283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.663283 (E_RNA) where: Base-Base interactions energy: -525.615 where: short stacking energy: -221.362 Base-Backbone interact. energy: -0.663 local terms energy: -247.385816 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -950.879979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.879979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.679979 (E_RNA) where: Base-Base interactions energy: -545.288 where: short stacking energy: -217.244 Base-Backbone interact. energy: -1.515 local terms energy: -252.876960 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -67.356 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -864.504655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.504655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.304655 (E_RNA) where: Base-Base interactions energy: -459.646 where: short stacking energy: -186.202 Base-Backbone interact. energy: -0.566 local terms energy: -253.092770 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -858.604694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.604694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.204694 (E_RNA) where: Base-Base interactions energy: -500.803 where: short stacking energy: -202.677 Base-Backbone interact. energy: -2.142 local terms energy: -233.259709 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -707.934032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.934032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734032 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -170.394 Base-Backbone interact. energy: 0.546 local terms energy: -208.232482 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -638.836712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.836712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.636712 (E_RNA) where: Base-Base interactions energy: -337.648 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.308 local terms energy: -203.680530 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -561.244454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.244454 (E_RNA) where: Base-Base interactions energy: -334.283 where: short stacking energy: -164.136 Base-Backbone interact. energy: 0.222 local terms energy: -182.183978 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -427.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.970271 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.913 local terms energy: -167.929987 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1040.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.054561 (E_RNA) where: Base-Base interactions energy: -616.832 where: short stacking energy: -277.448 Base-Backbone interact. energy: -2.399 local terms energy: -273.824124 where: bonds (distance) C4'-P energy: -49.965 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -76.287 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -950.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.908386 (E_RNA) where: Base-Base interactions energy: -567.011 where: short stacking energy: -235.291 Base-Backbone interact. energy: -1.009 local terms energy: -256.888097 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -962.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.193119 (E_RNA) where: Base-Base interactions energy: -545.624 where: short stacking energy: -242.439 Base-Backbone interact. energy: -0.724 local terms energy: -270.845005 where: bonds (distance) C4'-P energy: -55.177 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -906.312876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.312876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.912876 (E_RNA) where: Base-Base interactions energy: -514.651 where: short stacking energy: -211.632 Base-Backbone interact. energy: 0.778 local terms energy: -252.040383 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -930.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.253661 (E_RNA) where: Base-Base interactions energy: -533.053 where: short stacking energy: -210.431 Base-Backbone interact. energy: -0.953 local terms energy: -249.247772 where: bonds (distance) C4'-P energy: -53.412 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -62.456 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -861.596201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.596201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.996201 (E_RNA) where: Base-Base interactions energy: -517.493 where: short stacking energy: -218.073 Base-Backbone interact. energy: -1.104 local terms energy: -222.399515 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -736.005761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.005761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.805761 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -195.161 Base-Backbone interact. energy: -0.635 local terms energy: -216.319746 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -55.578 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -642.768629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.768629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368629 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -165.822 Base-Backbone interact. energy: 0.696 local terms energy: -178.627791 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -45.934 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -540.910449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.910449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.110449 (E_RNA) where: Base-Base interactions energy: -311.914 where: short stacking energy: -142.842 Base-Backbone interact. energy: 5.831 local terms energy: -197.027842 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -27.807 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: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -347.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.001771 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -84.921 Base-Backbone interact. energy: -0.560 local terms energy: -161.936208 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: 3.883 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1036.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.606536 (E_RNA) where: Base-Base interactions energy: -613.780 where: short stacking energy: -259.038 Base-Backbone interact. energy: -0.764 local terms energy: -271.062268 where: bonds (distance) C4'-P energy: -59.104 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -72.337 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -950.808366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.808366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.008366 (E_RNA) where: Base-Base interactions energy: -569.699 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.889 local terms energy: -252.420211 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -968.564369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.564369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.964369 (E_RNA) where: Base-Base interactions energy: -556.039 where: short stacking energy: -234.982 Base-Backbone interact. energy: 0.376 local terms energy: -265.301828 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -73.014 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -892.673433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.673433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.273433 (E_RNA) where: Base-Base interactions energy: -506.217 where: short stacking energy: -189.031 Base-Backbone interact. energy: -1.645 local terms energy: -235.411758 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -883.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.038664 (E_RNA) where: Base-Base interactions energy: -521.471 where: short stacking energy: -216.055 Base-Backbone interact. energy: -0.488 local terms energy: -239.080308 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -54.568 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -906.986540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.986540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.386540 (E_RNA) where: Base-Base interactions energy: -512.304 where: short stacking energy: -221.240 Base-Backbone interact. energy: 0.311 local terms energy: -247.393677 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -698.412791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.412791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412791 (E_RNA) where: Base-Base interactions energy: -385.772 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.545 local terms energy: -213.095807 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -646.981721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.981721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.981721 (E_RNA) where: Base-Base interactions energy: -330.126 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.235 local terms energy: -217.620305 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -488.547454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.747454 (E_RNA) where: Base-Base interactions energy: -271.666 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.640 local terms energy: -178.441240 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -11.263 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -365.378704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.378704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.378704 (E_RNA) where: Base-Base interactions energy: -166.494 where: short stacking energy: -96.403 Base-Backbone interact. energy: -1.560 local terms energy: -161.325094 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -2.953 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1045.863231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.863231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.463231 (E_RNA) where: Base-Base interactions energy: -620.595 where: short stacking energy: -276.763 Base-Backbone interact. energy: -0.127 local terms energy: -275.741058 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -52.535 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -42.344 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -992.208873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.208873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.408873 (E_RNA) where: Base-Base interactions energy: -568.798 where: short stacking energy: -251.262 Base-Backbone interact. energy: -1.907 local terms energy: -275.703903 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -67.056 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -917.881729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.881729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.281729 (E_RNA) where: Base-Base interactions energy: -537.270 where: short stacking energy: -221.611 Base-Backbone interact. energy: -1.174 local terms energy: -249.837911 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -899.351713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.351713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.951713 (E_RNA) where: Base-Base interactions energy: -537.674 where: short stacking energy: -215.002 Base-Backbone interact. energy: 0.578 local terms energy: -239.855860 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -888.200321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.200321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.600321 (E_RNA) where: Base-Base interactions energy: -516.803 where: short stacking energy: -204.957 Base-Backbone interact. energy: -0.172 local terms energy: -223.626062 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -879.130806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.130806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.330806 (E_RNA) where: Base-Base interactions energy: -509.719 where: short stacking energy: -201.011 Base-Backbone interact. energy: 1.114 local terms energy: -224.726141 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -701.103238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.103238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903238 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -162.520 Base-Backbone interact. energy: 0.975 local terms energy: -214.582881 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -638.442104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.442104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642104 (E_RNA) where: Base-Base interactions energy: -348.100 where: short stacking energy: -143.109 Base-Backbone interact. energy: -2.756 local terms energy: -186.786716 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -533.250548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.250548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.450548 (E_RNA) where: Base-Base interactions energy: -310.894 where: short stacking energy: -132.952 Base-Backbone interact. energy: 2.850 local terms energy: -187.406701 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -31.218 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: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -341.455104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.455104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.055104 (E_RNA) where: Base-Base interactions energy: -165.390 where: short stacking energy: -103.087 Base-Backbone interact. energy: -1.283 local terms energy: -151.382167 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -10.060 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: 40 Temperature: 0.900000 Total energy: -1059.589714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.589714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.189714 (E_RNA) where: Base-Base interactions energy: -622.883 where: short stacking energy: -278.314 Base-Backbone interact. energy: 0.239 local terms energy: -287.545685 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -50.546 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1001.994124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.994124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.594124 (E_RNA) where: Base-Base interactions energy: -566.307 where: short stacking energy: -249.027 Base-Backbone interact. energy: -0.788 local terms energy: -285.498365 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -938.024790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.024790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.424790 (E_RNA) where: Base-Base interactions energy: -551.371 where: short stacking energy: -238.558 Base-Backbone interact. energy: -1.096 local terms energy: -264.958223 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -897.391142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.391142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.191142 (E_RNA) where: Base-Base interactions energy: -543.734 where: short stacking energy: -210.431 Base-Backbone interact. energy: -2.021 local terms energy: -227.435745 where: bonds (distance) C4'-P energy: -45.660 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -54.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -921.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.631884 (E_RNA) where: Base-Base interactions energy: -527.344 where: short stacking energy: -233.804 Base-Backbone interact. energy: -0.851 local terms energy: -245.436116 where: bonds (distance) C4'-P energy: -51.604 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -881.801664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.801664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.401664 (E_RNA) where: Base-Base interactions energy: -493.562 where: short stacking energy: -192.733 Base-Backbone interact. energy: -1.718 local terms energy: -237.120940 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -49.866 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -656.672155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.672155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472155 (E_RNA) where: Base-Base interactions energy: -362.007 where: short stacking energy: -168.851 Base-Backbone interact. energy: 1.528 local terms energy: -198.992858 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -674.498842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.498842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298842 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -164.490 Base-Backbone interact. energy: 0.720 local terms energy: -207.772113 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -523.371146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.371146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.571146 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.189 local terms energy: -179.132367 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -24.051 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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -415.569210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369210 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.182 local terms energy: -154.235413 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -2.690 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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1035.808358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.808358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.208358 (E_RNA) where: Base-Base interactions energy: -594.535 where: short stacking energy: -246.343 Base-Backbone interact. energy: -0.191 local terms energy: -293.481809 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -990.719143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.719143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.319143 (E_RNA) where: Base-Base interactions energy: -570.430 where: short stacking energy: -244.615 Base-Backbone interact. energy: -0.397 local terms energy: -270.492855 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -69.258 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -952.078658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.078658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.678658 (E_RNA) where: Base-Base interactions energy: -572.749 where: short stacking energy: -247.308 Base-Backbone interact. energy: -1.245 local terms energy: -255.685279 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -951.541048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.541048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.141048 (E_RNA) where: Base-Base interactions energy: -552.013 where: short stacking energy: -239.266 Base-Backbone interact. energy: -2.328 local terms energy: -247.799753 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -885.362596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.362596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.162596 (E_RNA) where: Base-Base interactions energy: -530.035 where: short stacking energy: -226.570 Base-Backbone interact. energy: 2.944 local terms energy: -234.071496 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -54.447 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -865.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.989357 (E_RNA) where: Base-Base interactions energy: -479.432 where: short stacking energy: -199.310 Base-Backbone interact. energy: -1.714 local terms energy: -241.843652 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -664.294978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.294978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.094978 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -148.025 Base-Backbone interact. energy: 1.879 local terms energy: -204.338022 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -646.998743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.998743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198743 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.067 local terms energy: -199.321544 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -489.472468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.472468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872468 (E_RNA) where: Base-Base interactions energy: -267.194 where: short stacking energy: -125.730 Base-Backbone interact. energy: -0.820 local terms energy: -190.858537 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -16.923 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -464.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.520345 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -118.278 Base-Backbone interact. energy: -1.551 local terms energy: -181.397146 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -26.480 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: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1039.267423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.267423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.067423 (E_RNA) where: Base-Base interactions energy: -615.546 where: short stacking energy: -272.026 Base-Backbone interact. energy: -0.450 local terms energy: -272.071557 where: bonds (distance) C4'-P energy: -54.827 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -993.414594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.414594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.814594 (E_RNA) where: Base-Base interactions energy: -574.829 where: short stacking energy: -227.574 Base-Backbone interact. energy: -0.777 local terms energy: -270.209009 where: bonds (distance) C4'-P energy: -50.844 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -953.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.570961 (E_RNA) where: Base-Base interactions energy: -562.113 where: short stacking energy: -247.676 Base-Backbone interact. energy: -1.669 local terms energy: -268.788373 where: bonds (distance) C4'-P energy: -48.374 bonds (distance) P-C4' energy: -55.046 flat angles C4'-P-C4' energy: -61.415 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -960.572683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.572683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.772683 (E_RNA) where: Base-Base interactions energy: -533.871 where: short stacking energy: -234.450 Base-Backbone interact. energy: -1.938 local terms energy: -278.963940 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -71.499 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -861.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.099368 (E_RNA) where: Base-Base interactions energy: -480.458 where: short stacking energy: -218.907 Base-Backbone interact. energy: -1.848 local terms energy: -249.793690 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -870.460057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.460057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.060057 (E_RNA) where: Base-Base interactions energy: -504.845 where: short stacking energy: -198.830 Base-Backbone interact. energy: 2.684 local terms energy: -218.899008 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -47.092 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -747.528529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.528529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.728529 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -187.981 Base-Backbone interact. energy: -0.177 local terms energy: -218.349087 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -48.355 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -688.754800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.754800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354800 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.858 local terms energy: -177.994652 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: -113.400 (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: 42 Temperature: 1.300000 Total energy: -592.001336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.201336 (E_RNA) where: Base-Base interactions energy: -315.233 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.893 local terms energy: -175.075487 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -13.982 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -495.217310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.217310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.417310 (E_RNA) where: Base-Base interactions energy: -282.134 where: short stacking energy: -132.447 Base-Backbone interact. energy: 2.132 local terms energy: -186.415174 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -27.237 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: 43 Temperature: 0.900000 Total energy: -1048.785035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.785035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.585035 (E_RNA) where: Base-Base interactions energy: -631.186 where: short stacking energy: -275.550 Base-Backbone interact. energy: -1.168 local terms energy: -265.231443 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -75.275 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -979.095908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.095908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.495908 (E_RNA) where: Base-Base interactions energy: -584.069 where: short stacking energy: -250.206 Base-Backbone interact. energy: -1.174 local terms energy: -273.252315 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -982.359248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.359248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.159248 (E_RNA) where: Base-Base interactions energy: -563.827 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.534 local terms energy: -266.798883 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -62.366 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -972.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.236778 (E_RNA) where: Base-Base interactions energy: -560.104 where: short stacking energy: -232.820 Base-Backbone interact. energy: -0.308 local terms energy: -262.824868 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -845.030383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.030383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.830383 (E_RNA) where: Base-Base interactions energy: -485.443 where: short stacking energy: -216.728 Base-Backbone interact. energy: -2.799 local terms energy: -223.588096 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -885.231129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.231129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.831129 (E_RNA) where: Base-Base interactions energy: -501.221 where: short stacking energy: -205.950 Base-Backbone interact. energy: -1.145 local terms energy: -233.465635 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -694.474567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.474567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474567 (E_RNA) where: Base-Base interactions energy: -383.412 where: short stacking energy: -164.133 Base-Backbone interact. energy: 2.122 local terms energy: -214.185342 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -729.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839315 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -153.833 Base-Backbone interact. energy: 1.387 local terms energy: -206.248868 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -49.097 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -620.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.905974 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -131.444 Base-Backbone interact. energy: 2.351 local terms energy: -204.783873 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -515.072099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.072099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672099 (E_RNA) where: Base-Base interactions energy: -297.008 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.190 local terms energy: -185.474240 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -22.470 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: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1055.249085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.249085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.849085 (E_RNA) where: Base-Base interactions energy: -636.991 where: short stacking energy: -268.392 Base-Backbone interact. energy: -1.154 local terms energy: -267.703870 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -990.860502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.860502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.460502 (E_RNA) where: Base-Base interactions energy: -599.046 where: short stacking energy: -259.287 Base-Backbone interact. energy: -1.918 local terms energy: -267.497167 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -988.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.879295 (E_RNA) where: Base-Base interactions energy: -575.397 where: short stacking energy: -231.237 Base-Backbone interact. energy: 1.949 local terms energy: -265.431316 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -952.427326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.427326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.227326 (E_RNA) where: Base-Base interactions energy: -539.430 where: short stacking energy: -218.810 Base-Backbone interact. energy: 0.029 local terms energy: -261.826794 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -902.394964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.394964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.994964 (E_RNA) where: Base-Base interactions energy: -513.494 where: short stacking energy: -211.242 Base-Backbone interact. energy: 1.164 local terms energy: -240.665197 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -854.837148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.837148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.237148 (E_RNA) where: Base-Base interactions energy: -495.315 where: short stacking energy: -198.484 Base-Backbone interact. energy: -1.783 local terms energy: -219.139038 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -766.268689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.268689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.868689 (E_RNA) where: Base-Base interactions energy: -408.925 where: short stacking energy: -156.038 Base-Backbone interact. energy: -1.095 local terms energy: -215.848893 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -49.963 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -640.561018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.561018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361018 (E_RNA) where: Base-Base interactions energy: -330.074 where: short stacking energy: -147.666 Base-Backbone interact. energy: 3.699 local terms energy: -216.985894 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -644.474205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.474205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274205 (E_RNA) where: Base-Base interactions energy: -354.223 where: short stacking energy: -151.525 Base-Backbone interact. energy: -1.398 local terms energy: -182.653874 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -494.346203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.346203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546203 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -132.754 Base-Backbone interact. energy: 0.155 local terms energy: -168.593415 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -56.327 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -15.555 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: 45 Temperature: 0.900000 Total energy: -1030.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.666208 (E_RNA) where: Base-Base interactions energy: -607.047 where: short stacking energy: -253.217 Base-Backbone interact. energy: 0.028 local terms energy: -272.647970 where: bonds (distance) C4'-P energy: -56.376 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -57.229 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -67.612 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -979.701496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.701496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.101496 (E_RNA) where: Base-Base interactions energy: -572.789 where: short stacking energy: -238.183 Base-Backbone interact. energy: -1.646 local terms energy: -284.665992 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -982.689866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.689866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.289866 (E_RNA) where: Base-Base interactions energy: -563.135 where: short stacking energy: -228.266 Base-Backbone interact. energy: -0.894 local terms energy: -269.260551 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -939.366229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.366229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.766229 (E_RNA) where: Base-Base interactions energy: -530.852 where: short stacking energy: -224.723 Base-Backbone interact. energy: -0.467 local terms energy: -260.446474 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -876.466718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.466718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.266718 (E_RNA) where: Base-Base interactions energy: -509.312 where: short stacking energy: -199.403 Base-Backbone interact. energy: -1.087 local terms energy: -214.867756 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -845.667551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.667551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.067551 (E_RNA) where: Base-Base interactions energy: -479.629 where: short stacking energy: -181.954 Base-Backbone interact. energy: -1.128 local terms energy: -226.310316 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -796.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809124 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.667 local terms energy: -227.627455 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -777.572740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.572740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.372740 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.461 local terms energy: -213.519579 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -621.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856681 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -146.108 Base-Backbone interact. energy: 0.451 local terms energy: -189.507204 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -456.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.750676 (E_RNA) where: Base-Base interactions energy: -267.342 where: short stacking energy: -118.045 Base-Backbone interact. energy: 2.180 local terms energy: -160.587842 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -8.036 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: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1027.445915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.445915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.245915 (E_RNA) where: Base-Base interactions energy: -611.043 where: short stacking energy: -257.752 Base-Backbone interact. energy: -0.697 local terms energy: -264.506187 where: bonds (distance) C4'-P energy: -52.537 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -61.284 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -980.478963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.478963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.878963 (E_RNA) where: Base-Base interactions energy: -595.138 where: short stacking energy: -258.945 Base-Backbone interact. energy: 3.356 local terms energy: -268.097008 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -60.352 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -977.058612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.058612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.658612 (E_RNA) where: Base-Base interactions energy: -559.650 where: short stacking energy: -236.039 Base-Backbone interact. energy: -0.501 local terms energy: -267.506823 where: bonds (distance) C4'-P energy: -55.211 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -964.629163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.629163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.429163 (E_RNA) where: Base-Base interactions energy: -564.851 where: short stacking energy: -244.526 Base-Backbone interact. energy: -0.764 local terms energy: -247.814142 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -890.350878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.350878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.750878 (E_RNA) where: Base-Base interactions energy: -531.196 where: short stacking energy: -201.138 Base-Backbone interact. energy: 4.682 local terms energy: -216.236190 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -861.966419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.966419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.366419 (E_RNA) where: Base-Base interactions energy: -496.578 where: short stacking energy: -209.401 Base-Backbone interact. energy: -1.311 local terms energy: -225.476847 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -765.133365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.133365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.733365 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -173.471 Base-Backbone interact. energy: 0.476 local terms energy: -224.348633 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -804.416990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.416990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.616990 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -199.760 Base-Backbone interact. energy: 2.070 local terms energy: -228.220460 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -55.016 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -633.631069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.631069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431069 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -153.063 Base-Backbone interact. energy: -1.807 local terms energy: -197.608957 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -447.074941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.074941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.474941 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -123.689 Base-Backbone interact. energy: -0.970 local terms energy: -184.639659 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -23.855 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: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1030.370502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.370502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.170502 (E_RNA) where: Base-Base interactions energy: -598.233 where: short stacking energy: -265.185 Base-Backbone interact. energy: -0.742 local terms energy: -280.195820 where: bonds (distance) C4'-P energy: -53.365 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -994.848630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.848630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.648630 (E_RNA) where: Base-Base interactions energy: -560.692 where: short stacking energy: -254.662 Base-Backbone interact. energy: -1.964 local terms energy: -280.992104 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -76.233 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -957.352547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.352547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.952547 (E_RNA) where: Base-Base interactions energy: -584.024 where: short stacking energy: -240.795 Base-Backbone interact. energy: -0.363 local terms energy: -250.565688 where: bonds (distance) C4'-P energy: -53.554 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -66.333 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -962.578345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.578345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.778345 (E_RNA) where: Base-Base interactions energy: -559.111 where: short stacking energy: -232.209 Base-Backbone interact. energy: -1.136 local terms energy: -256.532012 where: bonds (distance) C4'-P energy: -53.219 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -912.629094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.629094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.429094 (E_RNA) where: Base-Base interactions energy: -524.774 where: short stacking energy: -217.169 Base-Backbone interact. energy: 2.751 local terms energy: -239.406391 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -835.674900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.674900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.074900 (E_RNA) where: Base-Base interactions energy: -471.731 where: short stacking energy: -181.810 Base-Backbone interact. energy: -0.345 local terms energy: -242.999136 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -827.841060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.841060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.841060 (E_RNA) where: Base-Base interactions energy: -464.042 where: short stacking energy: -185.452 Base-Backbone interact. energy: -1.217 local terms energy: -227.582535 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -805.870603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.870603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.670603 (E_RNA) where: Base-Base interactions energy: -464.725 where: short stacking energy: -189.996 Base-Backbone interact. energy: 7.694 local terms energy: -206.639684 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -598.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078547 (E_RNA) where: Base-Base interactions energy: -319.085 where: short stacking energy: -134.534 Base-Backbone interact. energy: 5.881 local terms energy: -184.874148 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -47.777 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -447.223631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.223631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823631 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -134.118 Base-Backbone interact. energy: -1.021 local terms energy: -163.691557 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -18.368 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: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1045.150217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.150217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.750217 (E_RNA) where: Base-Base interactions energy: -609.220 where: short stacking energy: -263.511 Base-Backbone interact. energy: -0.264 local terms energy: -286.265613 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -70.962 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1000.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.538445 (E_RNA) where: Base-Base interactions energy: -558.331 where: short stacking energy: -240.635 Base-Backbone interact. energy: -0.286 local terms energy: -293.921791 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -958.220578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.220578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.820578 (E_RNA) where: Base-Base interactions energy: -577.820 where: short stacking energy: -250.688 Base-Backbone interact. energy: 1.193 local terms energy: -259.193376 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -56.487 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -72.784 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -945.938867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.938867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.738867 (E_RNA) where: Base-Base interactions energy: -548.297 where: short stacking energy: -215.896 Base-Backbone interact. energy: 1.764 local terms energy: -248.206453 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -54.891 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -851.554770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.554770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.754770 (E_RNA) where: Base-Base interactions energy: -507.771 where: short stacking energy: -203.633 Base-Backbone interact. energy: -0.464 local terms energy: -215.519160 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -866.773057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.773057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.573057 (E_RNA) where: Base-Base interactions energy: -494.922 where: short stacking energy: -205.910 Base-Backbone interact. energy: 1.756 local terms energy: -231.406374 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -846.482927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.482927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.682927 (E_RNA) where: Base-Base interactions energy: -485.212 where: short stacking energy: -189.509 Base-Backbone interact. energy: 0.559 local terms energy: -225.029699 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -795.804313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.804313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.204313 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -176.660 Base-Backbone interact. energy: 3.372 local terms energy: -202.364075 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -46.492 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -635.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.113627 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -145.377 Base-Backbone interact. energy: -1.419 local terms energy: -206.842311 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: -91.800 (S_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: 48 Temperature: 1.350000 Total energy: -471.951219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.951219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.551219 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -134.335 Base-Backbone interact. energy: 4.101 local terms energy: -179.886642 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -16.299 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: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1043.862903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.862903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.462903 (E_RNA) where: Base-Base interactions energy: -622.812 where: short stacking energy: -270.297 Base-Backbone interact. energy: -0.307 local terms energy: -271.343379 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -975.002613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.002613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.002613 (E_RNA) where: Base-Base interactions energy: -597.071 where: short stacking energy: -250.392 Base-Backbone interact. energy: -0.084 local terms energy: -260.847674 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -972.374526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.374526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.174526 (E_RNA) where: Base-Base interactions energy: -551.401 where: short stacking energy: -231.078 Base-Backbone interact. energy: -0.401 local terms energy: -269.372622 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -56.590 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -952.471217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.471217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.271217 (E_RNA) where: Base-Base interactions energy: -558.446 where: short stacking energy: -209.160 Base-Backbone interact. energy: -1.424 local terms energy: -241.401654 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -58.762 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -862.578916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.578916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.778916 (E_RNA) where: Base-Base interactions energy: -500.187 where: short stacking energy: -190.026 Base-Backbone interact. energy: -1.001 local terms energy: -233.590901 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -863.238791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.238791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.238791 (E_RNA) where: Base-Base interactions energy: -483.512 where: short stacking energy: -192.627 Base-Backbone interact. energy: 3.743 local terms energy: -239.469794 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -55.994 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -853.293699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.293699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.893699 (E_RNA) where: Base-Base interactions energy: -476.929 where: short stacking energy: -184.388 Base-Backbone interact. energy: -0.654 local terms energy: -235.310777 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -812.490456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.490456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.690456 (E_RNA) where: Base-Base interactions energy: -457.906 where: short stacking energy: -194.281 Base-Backbone interact. energy: -0.961 local terms energy: -207.823546 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -634.723123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.723123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.323123 (E_RNA) where: Base-Base interactions energy: -340.041 where: short stacking energy: -162.251 Base-Backbone interact. energy: -1.611 local terms energy: -197.670977 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -505.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.101520 (E_RNA) where: Base-Base interactions energy: -292.519 where: short stacking energy: -140.650 Base-Backbone interact. energy: 1.860 local terms energy: -189.442226 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -16.061 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: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1050.288325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.288325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.688325 (E_RNA) where: Base-Base interactions energy: -622.960 where: short stacking energy: -242.392 Base-Backbone interact. energy: -0.164 local terms energy: -279.564570 where: bonds (distance) C4'-P energy: -53.212 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -986.392793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.392793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.992793 (E_RNA) where: Base-Base interactions energy: -597.495 where: short stacking energy: -262.869 Base-Backbone interact. energy: 4.583 local terms energy: -271.081156 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -53.022 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -68.343 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -999.157117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.157117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.757117 (E_RNA) where: Base-Base interactions energy: -592.032 where: short stacking energy: -250.004 Base-Backbone interact. energy: 0.263 local terms energy: -257.988198 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -57.544 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -965.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.164120 (E_RNA) where: Base-Base interactions energy: -554.181 where: short stacking energy: -227.295 Base-Backbone interact. energy: -1.592 local terms energy: -262.390759 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -882.754261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.754261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.554261 (E_RNA) where: Base-Base interactions energy: -500.780 where: short stacking energy: -215.483 Base-Backbone interact. energy: -2.246 local terms energy: -228.528250 where: bonds (distance) C4'-P energy: -45.233 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -850.354597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.354597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.754597 (E_RNA) where: Base-Base interactions energy: -502.381 where: short stacking energy: -193.095 Base-Backbone interact. energy: -0.973 local terms energy: -217.401048 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -866.175458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.175458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.575458 (E_RNA) where: Base-Base interactions energy: -497.635 where: short stacking energy: -208.778 Base-Backbone interact. energy: -1.148 local terms energy: -228.792432 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -814.875343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.875343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.475343 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -184.070 Base-Backbone interact. energy: 2.239 local terms energy: -194.152079 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -610.993420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.393420 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -146.494 Base-Backbone interact. energy: -1.096 local terms energy: -173.129135 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -504.547469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947469 (E_RNA) where: Base-Base interactions energy: -286.351 where: short stacking energy: -143.724 Base-Backbone interact. energy: 0.046 local terms energy: -196.641608 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -27.960 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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1061.089108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.089108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.489108 (E_RNA) where: Base-Base interactions energy: -639.918 where: short stacking energy: -269.352 Base-Backbone interact. energy: -0.279 local terms energy: -273.292061 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1016.751764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.751764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.551764 (E_RNA) where: Base-Base interactions energy: -589.480 where: short stacking energy: -240.843 Base-Backbone interact. energy: -0.799 local terms energy: -275.271919 where: bonds (distance) C4'-P energy: -51.355 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -59.433 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -959.764557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.764557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.164557 (E_RNA) where: Base-Base interactions energy: -595.406 where: short stacking energy: -231.269 Base-Backbone interact. energy: 0.592 local terms energy: -244.350699 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -62.592 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -968.700812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.700812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.100812 (E_RNA) where: Base-Base interactions energy: -541.046 where: short stacking energy: -249.023 Base-Backbone interact. energy: 0.394 local terms energy: -280.448981 where: bonds (distance) C4'-P energy: -51.345 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -73.924 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -891.160053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.160053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.960053 (E_RNA) where: Base-Base interactions energy: -516.917 where: short stacking energy: -199.468 Base-Backbone interact. energy: -0.598 local terms energy: -222.445103 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -857.582872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.582872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.782872 (E_RNA) where: Base-Base interactions energy: -495.869 where: short stacking energy: -217.172 Base-Backbone interact. energy: -1.072 local terms energy: -223.842548 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -830.422808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.422808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.222808 (E_RNA) where: Base-Base interactions energy: -479.627 where: short stacking energy: -191.113 Base-Backbone interact. energy: -1.076 local terms energy: -234.519820 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -834.706850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.706850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.306850 (E_RNA) where: Base-Base interactions energy: -458.913 where: short stacking energy: -189.540 Base-Backbone interact. energy: -0.209 local terms energy: -226.184918 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -673.944942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144942 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -165.368 Base-Backbone interact. energy: 6.247 local terms energy: -194.539804 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -488.855948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.855948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.455948 (E_RNA) where: Base-Base interactions energy: -291.550 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.078 local terms energy: -182.827972 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -25.579 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: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1064.907192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.907192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.507192 (E_RNA) where: Base-Base interactions energy: -632.430 where: short stacking energy: -290.365 Base-Backbone interact. energy: 0.305 local terms energy: -283.382675 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -57.882 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1021.051382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.051382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.451382 (E_RNA) where: Base-Base interactions energy: -587.395 where: short stacking energy: -245.296 Base-Backbone interact. energy: -0.522 local terms energy: -285.534239 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -990.132409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.132409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.932409 (E_RNA) where: Base-Base interactions energy: -568.691 where: short stacking energy: -244.035 Base-Backbone interact. energy: -1.329 local terms energy: -268.911959 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -946.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.183798 (E_RNA) where: Base-Base interactions energy: -560.003 where: short stacking energy: -241.608 Base-Backbone interact. energy: -0.201 local terms energy: -263.980197 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -854.831922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.831922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.231922 (E_RNA) where: Base-Base interactions energy: -489.384 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.513 local terms energy: -226.335249 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -53.269 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -870.377988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.377988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.577988 (E_RNA) where: Base-Base interactions energy: -482.979 where: short stacking energy: -180.538 Base-Backbone interact. energy: 1.181 local terms energy: -242.779854 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -849.583222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.583222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.583222 (E_RNA) where: Base-Base interactions energy: -493.051 where: short stacking energy: -191.163 Base-Backbone interact. energy: 0.009 local terms energy: -212.540865 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -756.246812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.246812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.446812 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -175.848 Base-Backbone interact. energy: 0.629 local terms energy: -215.581336 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -709.138177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.138177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538177 (E_RNA) where: Base-Base interactions energy: -379.239 where: short stacking energy: -162.995 Base-Backbone interact. energy: 1.383 local terms energy: -210.682284 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -472.531676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.531676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.331676 (E_RNA) where: Base-Base interactions energy: -291.530 where: short stacking energy: -136.105 Base-Backbone interact. energy: -0.601 local terms energy: -164.201292 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -24.766 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1041.211516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.211516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.411516 (E_RNA) where: Base-Base interactions energy: -623.088 where: short stacking energy: -254.107 Base-Backbone interact. energy: -1.259 local terms energy: -271.064706 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1008.080582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.080582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.680582 (E_RNA) where: Base-Base interactions energy: -591.116 where: short stacking energy: -235.237 Base-Backbone interact. energy: -1.376 local terms energy: -266.188291 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -999.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.674120 (E_RNA) where: Base-Base interactions energy: -566.672 where: short stacking energy: -241.926 Base-Backbone interact. energy: -0.988 local terms energy: -282.014055 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -71.782 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -952.159871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.159871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.759871 (E_RNA) where: Base-Base interactions energy: -568.191 where: short stacking energy: -239.581 Base-Backbone interact. energy: -1.763 local terms energy: -259.806089 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -66.021 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -869.769023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.569023 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -214.377 Base-Backbone interact. energy: -0.534 local terms energy: -238.005102 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -62.252 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -892.174831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.974831 (E_RNA) where: Base-Base interactions energy: -526.963 where: short stacking energy: -220.166 Base-Backbone interact. energy: 1.279 local terms energy: -224.290855 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -45.062 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -851.804534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.804534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.004534 (E_RNA) where: Base-Base interactions energy: -484.894 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.829 local terms energy: -220.281147 where: bonds (distance) C4'-P energy: -50.898 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -812.833820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.833820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.233820 (E_RNA) where: Base-Base interactions energy: -472.670 where: short stacking energy: -190.294 Base-Backbone interact. energy: -1.102 local terms energy: -209.461565 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -695.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.675638 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.782 local terms energy: -183.849982 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -441.074193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.074193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.074193 (E_RNA) where: Base-Base interactions energy: -256.317 where: short stacking energy: -122.053 Base-Backbone interact. energy: 0.627 local terms energy: -158.384452 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -13.363 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: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1029.463659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.463659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.263659 (E_RNA) where: Base-Base interactions energy: -588.803 where: short stacking energy: -266.173 Base-Backbone interact. energy: -0.867 local terms energy: -288.593210 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -64.916 flat angles P-C4'-P energy: -36.734 tors. eta vs tors. theta energy: -76.906 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1027.235886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.835886 (E_RNA) where: Base-Base interactions energy: -598.782 where: short stacking energy: -259.563 Base-Backbone interact. energy: -0.456 local terms energy: -278.597192 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -69.420 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -941.709281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.709281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.509281 (E_RNA) where: Base-Base interactions energy: -556.895 where: short stacking energy: -231.055 Base-Backbone interact. energy: -1.237 local terms energy: -259.377897 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -966.240433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.240433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.840433 (E_RNA) where: Base-Base interactions energy: -545.841 where: short stacking energy: -220.904 Base-Backbone interact. energy: 0.014 local terms energy: -271.013836 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -70.051 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -940.560058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.560058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.760058 (E_RNA) where: Base-Base interactions energy: -551.985 where: short stacking energy: -228.907 Base-Backbone interact. energy: -0.360 local terms energy: -242.414472 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -866.923765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.923765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.323765 (E_RNA) where: Base-Base interactions energy: -497.825 where: short stacking energy: -199.823 Base-Backbone interact. energy: 0.175 local terms energy: -239.673628 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -862.402624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.402624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.802624 (E_RNA) where: Base-Base interactions energy: -506.681 where: short stacking energy: -201.739 Base-Backbone interact. energy: -1.220 local terms energy: -206.901900 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -784.233928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.233928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.633928 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -178.521 Base-Backbone interact. energy: 0.284 local terms energy: -211.266450 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -729.527323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.527323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927323 (E_RNA) where: Base-Base interactions energy: -396.885 where: short stacking energy: -156.418 Base-Backbone interact. energy: -0.523 local terms energy: -211.519777 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -403.451181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.451181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.251181 (E_RNA) where: Base-Base interactions energy: -208.949 where: short stacking energy: -106.965 Base-Backbone interact. energy: 0.279 local terms energy: -187.580931 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -26.811 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1037.470699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.470699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.270699 (E_RNA) where: Base-Base interactions energy: -593.829 where: short stacking energy: -265.227 Base-Backbone interact. energy: -0.636 local terms energy: -291.805357 where: bonds (distance) C4'-P energy: -62.406 bonds (distance) P-C4' energy: -56.010 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1014.145565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.145565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.745565 (E_RNA) where: Base-Base interactions energy: -587.740 where: short stacking energy: -256.870 Base-Backbone interact. energy: -0.514 local terms energy: -276.492143 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -78.209 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -943.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.806675 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -247.500 Base-Backbone interact. energy: 1.216 local terms energy: -258.237944 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -963.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.468543 (E_RNA) where: Base-Base interactions energy: -553.859 where: short stacking energy: -222.409 Base-Backbone interact. energy: 0.634 local terms energy: -259.243610 where: bonds (distance) C4'-P energy: -52.713 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -936.824734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.824734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.424734 (E_RNA) where: Base-Base interactions energy: -535.011 where: short stacking energy: -226.329 Base-Backbone interact. energy: -0.433 local terms energy: -251.980614 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -923.049816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.049816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.649816 (E_RNA) where: Base-Base interactions energy: -512.605 where: short stacking energy: -209.793 Base-Backbone interact. energy: -0.093 local terms energy: -260.951865 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -825.444388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.444388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.044388 (E_RNA) where: Base-Base interactions energy: -455.641 where: short stacking energy: -177.655 Base-Backbone interact. energy: -1.180 local terms energy: -228.223420 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: -140.400 (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: 55 Temperature: 1.250000 Total energy: -772.534548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.534548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.534548 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -178.015 Base-Backbone interact. energy: 1.808 local terms energy: -212.915404 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -783.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.643921 (E_RNA) where: Base-Base interactions energy: -452.424 where: short stacking energy: -176.785 Base-Backbone interact. energy: -1.843 local terms energy: -187.376549 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: -142.200 (S_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: 55 Temperature: 1.350000 Total energy: -500.367685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.367685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.567685 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.120 local terms energy: -200.159140 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -22.614 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1044.604755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.604755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.204755 (E_RNA) where: Base-Base interactions energy: -616.011 where: short stacking energy: -261.822 Base-Backbone interact. energy: 0.333 local terms energy: -279.527401 where: bonds (distance) C4'-P energy: -55.656 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1005.463567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.463567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.663567 (E_RNA) where: Base-Base interactions energy: -596.885 where: short stacking energy: -254.388 Base-Backbone interact. energy: -0.105 local terms energy: -262.673044 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -966.610399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.610399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.210399 (E_RNA) where: Base-Base interactions energy: -560.657 where: short stacking energy: -242.814 Base-Backbone interact. energy: 0.067 local terms energy: -256.620299 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -919.118147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.118147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.518147 (E_RNA) where: Base-Base interactions energy: -531.786 where: short stacking energy: -227.970 Base-Backbone interact. energy: 0.258 local terms energy: -266.990193 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -60.274 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -65.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -952.290260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.290260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.890260 (E_RNA) where: Base-Base interactions energy: -552.814 where: short stacking energy: -227.313 Base-Backbone interact. energy: -0.664 local terms energy: -249.411906 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -947.456653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.456653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.056653 (E_RNA) where: Base-Base interactions energy: -550.527 where: short stacking energy: -231.409 Base-Backbone interact. energy: 0.304 local terms energy: -247.833736 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -69.051 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -786.410165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.410165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.410165 (E_RNA) where: Base-Base interactions energy: -466.811 where: short stacking energy: -191.536 Base-Backbone interact. energy: -1.018 local terms energy: -192.581273 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -822.096897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.096897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.096897 (E_RNA) where: Base-Base interactions energy: -481.309 where: short stacking energy: -194.612 Base-Backbone interact. energy: -0.144 local terms energy: -205.643915 where: bonds (distance) C4'-P energy: -45.198 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -790.239134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.239134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.439134 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.186 local terms energy: -209.942492 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -494.144711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144711 (E_RNA) where: Base-Base interactions energy: -294.807 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.113 local terms energy: -172.225254 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -19.487 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: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1054.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.816800 (E_RNA) where: Base-Base interactions energy: -632.336 where: short stacking energy: -244.528 Base-Backbone interact. energy: -0.676 local terms energy: -269.805041 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -997.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.363925 (E_RNA) where: Base-Base interactions energy: -595.806 where: short stacking energy: -254.376 Base-Backbone interact. energy: -1.028 local terms energy: -251.529306 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -974.902654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.902654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.102654 (E_RNA) where: Base-Base interactions energy: -568.399 where: short stacking energy: -233.894 Base-Backbone interact. energy: -0.520 local terms energy: -260.183557 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -958.055358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.055358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.855358 (E_RNA) where: Base-Base interactions energy: -558.732 where: short stacking energy: -229.869 Base-Backbone interact. energy: -1.930 local terms energy: -246.193124 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -52.312 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -870.716048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.716048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.316048 (E_RNA) where: Base-Base interactions energy: -510.700 where: short stacking energy: -196.059 Base-Backbone interact. energy: -1.554 local terms energy: -236.061458 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -55.123 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -907.379138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.779138 (E_RNA) where: Base-Base interactions energy: -517.050 where: short stacking energy: -225.280 Base-Backbone interact. energy: -0.503 local terms energy: -242.226169 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -767.814803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.814803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.814803 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.738 local terms energy: -200.568789 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -789.679207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.679207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.479207 (E_RNA) where: Base-Base interactions energy: -462.194 where: short stacking energy: -180.305 Base-Backbone interact. energy: -1.038 local terms energy: -193.246551 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -804.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.018693 (E_RNA) where: Base-Base interactions energy: -462.950 where: short stacking energy: -171.291 Base-Backbone interact. energy: 2.259 local terms energy: -196.327511 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -415.312069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.312069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912069 (E_RNA) where: Base-Base interactions energy: -236.163 where: short stacking energy: -96.472 Base-Backbone interact. energy: 4.159 local terms energy: -159.908678 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -12.052 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1040.449352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.449352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.449352 (E_RNA) where: Base-Base interactions energy: -618.591 where: short stacking energy: -239.563 Base-Backbone interact. energy: -0.467 local terms energy: -277.390666 where: bonds (distance) C4'-P energy: -58.537 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -65.119 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -994.705341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.705341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.505341 (E_RNA) where: Base-Base interactions energy: -583.003 where: short stacking energy: -229.402 Base-Backbone interact. energy: -1.383 local terms energy: -259.119224 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -996.052128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.052128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.452128 (E_RNA) where: Base-Base interactions energy: -577.222 where: short stacking energy: -248.645 Base-Backbone interact. energy: -0.291 local terms energy: -270.939773 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -69.230 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -960.213595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.213595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.813595 (E_RNA) where: Base-Base interactions energy: -562.282 where: short stacking energy: -230.272 Base-Backbone interact. energy: -2.523 local terms energy: -246.008570 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -944.864235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.864235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.064235 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -231.667 Base-Backbone interact. energy: 0.905 local terms energy: -245.354662 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -829.413653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.413653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.813653 (E_RNA) where: Base-Base interactions energy: -487.234 where: short stacking energy: -199.782 Base-Backbone interact. energy: 0.020 local terms energy: -221.599318 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -792.391367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.391367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.591367 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -179.387 Base-Backbone interact. energy: 4.138 local terms energy: -214.260650 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -709.273039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.273039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.473039 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.058 local terms energy: -200.912407 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -847.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.187603 (E_RNA) where: Base-Base interactions energy: -486.768 where: short stacking energy: -181.046 Base-Backbone interact. energy: 0.854 local terms energy: -210.273870 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -403.649034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.649034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849034 (E_RNA) where: Base-Base interactions energy: -238.818 where: short stacking energy: -111.332 Base-Backbone interact. energy: 0.611 local terms energy: -136.641631 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: 1.601 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1041.271729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.271729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.071729 (E_RNA) where: Base-Base interactions energy: -616.177 where: short stacking energy: -264.844 Base-Backbone interact. energy: -1.748 local terms energy: -272.146484 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1025.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.423337 (E_RNA) where: Base-Base interactions energy: -600.846 where: short stacking energy: -257.581 Base-Backbone interact. energy: 0.123 local terms energy: -275.700660 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -61.485 flat angles C4'-P-C4' energy: -55.480 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -971.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.239517 (E_RNA) where: Base-Base interactions energy: -549.832 where: short stacking energy: -234.816 Base-Backbone interact. energy: -1.307 local terms energy: -273.101048 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -980.127253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.127253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.727253 (E_RNA) where: Base-Base interactions energy: -562.863 where: short stacking energy: -234.188 Base-Backbone interact. energy: -0.667 local terms energy: -267.196480 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -939.285711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.285711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.485711 (E_RNA) where: Base-Base interactions energy: -556.519 where: short stacking energy: -232.791 Base-Backbone interact. energy: 1.128 local terms energy: -238.095107 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -58.549 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -833.077277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.077277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.877277 (E_RNA) where: Base-Base interactions energy: -473.039 where: short stacking energy: -201.375 Base-Backbone interact. energy: -0.689 local terms energy: -235.149468 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -51.973 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -804.839290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.839290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.239290 (E_RNA) where: Base-Base interactions energy: -498.843 where: short stacking energy: -199.451 Base-Backbone interact. energy: 0.206 local terms energy: -185.602424 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -836.335259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.335259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.735259 (E_RNA) where: Base-Base interactions energy: -481.734 where: short stacking energy: -199.390 Base-Backbone interact. energy: -1.299 local terms energy: -205.702668 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -709.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202780 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -160.643 Base-Backbone interact. energy: -2.172 local terms energy: -204.051777 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -503.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.082000 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.742 local terms energy: -196.810799 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -56.561 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -21.879 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1049.845499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.845499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.445499 (E_RNA) where: Base-Base interactions energy: -605.288 where: short stacking energy: -256.378 Base-Backbone interact. energy: 1.850 local terms energy: -297.008315 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1006.879146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.879146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.279146 (E_RNA) where: Base-Base interactions energy: -592.226 where: short stacking energy: -238.319 Base-Backbone interact. energy: -0.148 local terms energy: -266.904713 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1013.852534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.852534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.652534 (E_RNA) where: Base-Base interactions energy: -592.335 where: short stacking energy: -250.670 Base-Backbone interact. energy: -1.217 local terms energy: -269.100556 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -965.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.369540 (E_RNA) where: Base-Base interactions energy: -537.097 where: short stacking energy: -236.187 Base-Backbone interact. energy: -0.692 local terms energy: -285.581051 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -60.403 flat angles P-C4'-P energy: -43.999 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -926.892928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.892928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.492928 (E_RNA) where: Base-Base interactions energy: -526.109 where: short stacking energy: -210.245 Base-Backbone interact. energy: -1.107 local terms energy: -250.276779 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -804.745663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.745663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.945663 (E_RNA) where: Base-Base interactions energy: -465.035 where: short stacking energy: -178.811 Base-Backbone interact. energy: -1.079 local terms energy: -210.831748 where: bonds (distance) C4'-P energy: -53.965 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -841.067026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.067026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.667026 (E_RNA) where: Base-Base interactions energy: -505.506 where: short stacking energy: -211.072 Base-Backbone interact. energy: -0.603 local terms energy: -212.558557 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -829.333151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.333151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.933151 (E_RNA) where: Base-Base interactions energy: -492.242 where: short stacking energy: -193.143 Base-Backbone interact. energy: 2.001 local terms energy: -189.692359 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -721.689675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.689675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689675 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.378 local terms energy: -195.807880 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -498.598042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.398042 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -133.028 Base-Backbone interact. energy: 1.725 local terms energy: -172.285246 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -18.085 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1069.223934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.223934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.623934 (E_RNA) where: Base-Base interactions energy: -616.870 where: short stacking energy: -270.898 Base-Backbone interact. energy: -0.219 local terms energy: -304.535568 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1043.620636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.220636 (E_RNA) where: Base-Base interactions energy: -628.511 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.853 local terms energy: -264.856564 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -990.288390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.288390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.688390 (E_RNA) where: Base-Base interactions energy: -594.536 where: short stacking energy: -248.627 Base-Backbone interact. energy: -0.334 local terms energy: -247.818129 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -959.809815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.809815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.009815 (E_RNA) where: Base-Base interactions energy: -552.733 where: short stacking energy: -229.192 Base-Backbone interact. energy: 0.765 local terms energy: -262.042450 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -925.778189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.778189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.178189 (E_RNA) where: Base-Base interactions energy: -536.314 where: short stacking energy: -224.412 Base-Backbone interact. energy: 1.828 local terms energy: -243.692429 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -814.798604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.798604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.198604 (E_RNA) where: Base-Base interactions energy: -489.848 where: short stacking energy: -193.147 Base-Backbone interact. energy: -1.847 local terms energy: -193.503786 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -794.357350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.357350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.157350 (E_RNA) where: Base-Base interactions energy: -449.197 where: short stacking energy: -188.215 Base-Backbone interact. energy: 0.501 local terms energy: -221.461673 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -816.236261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.236261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036261 (E_RNA) where: Base-Base interactions energy: -460.085 where: short stacking energy: -161.381 Base-Backbone interact. energy: 1.526 local terms energy: -215.477806 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -747.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.076995 (E_RNA) where: Base-Base interactions energy: -406.411 where: short stacking energy: -170.815 Base-Backbone interact. energy: 1.868 local terms energy: -211.533474 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -476.689548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.689548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.689548 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -123.369 Base-Backbone interact. energy: 0.841 local terms energy: -189.556303 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -26.309 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1062.278199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.278199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.878199 (E_RNA) where: Base-Base interactions energy: -629.439 where: short stacking energy: -256.163 Base-Backbone interact. energy: -1.615 local terms energy: -281.823832 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1036.955921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.955921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.355921 (E_RNA) where: Base-Base interactions energy: -616.764 where: short stacking energy: -266.880 Base-Backbone interact. energy: 1.405 local terms energy: -273.997177 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1026.332904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.332904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.932904 (E_RNA) where: Base-Base interactions energy: -604.021 where: short stacking energy: -267.646 Base-Backbone interact. energy: -1.659 local terms energy: -271.253040 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -964.339928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.339928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.939928 (E_RNA) where: Base-Base interactions energy: -574.213 where: short stacking energy: -239.501 Base-Backbone interact. energy: -1.086 local terms energy: -239.640652 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -921.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.767472 (E_RNA) where: Base-Base interactions energy: -537.162 where: short stacking energy: -212.710 Base-Backbone interact. energy: -1.916 local terms energy: -240.689123 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -831.917659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.917659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.317659 (E_RNA) where: Base-Base interactions energy: -486.157 where: short stacking energy: -201.704 Base-Backbone interact. energy: 2.631 local terms energy: -218.791919 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -46.603 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -857.884516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.884516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.484516 (E_RNA) where: Base-Base interactions energy: -502.400 where: short stacking energy: -197.482 Base-Backbone interact. energy: -1.749 local terms energy: -204.336315 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -816.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.479795 (E_RNA) where: Base-Base interactions energy: -472.982 where: short stacking energy: -185.871 Base-Backbone interact. energy: 0.937 local terms energy: -207.434969 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -771.771821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.771821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.571821 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -169.597 Base-Backbone interact. energy: 0.275 local terms energy: -205.162132 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -486.049558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.249558 (E_RNA) where: Base-Base interactions energy: -304.608 where: short stacking energy: -131.643 Base-Backbone interact. energy: 0.469 local terms energy: -153.111235 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -9.493 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: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1056.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.685045 (E_RNA) where: Base-Base interactions energy: -616.628 where: short stacking energy: -274.702 Base-Backbone interact. energy: -0.666 local terms energy: -289.391347 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -76.941 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1039.934339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.934339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.334339 (E_RNA) where: Base-Base interactions energy: -606.297 where: short stacking energy: -263.401 Base-Backbone interact. energy: -1.824 local terms energy: -284.214161 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -57.633 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1022.807461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.807461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.607461 (E_RNA) where: Base-Base interactions energy: -607.746 where: short stacking energy: -250.142 Base-Backbone interact. energy: 0.140 local terms energy: -264.001153 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -962.469898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.469898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.269898 (E_RNA) where: Base-Base interactions energy: -556.277 where: short stacking energy: -242.155 Base-Backbone interact. energy: -0.629 local terms energy: -254.363976 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -63.159 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -918.835085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.835085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.435085 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -193.617 Base-Backbone interact. energy: -1.850 local terms energy: -259.380976 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -936.343880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.343880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.543880 (E_RNA) where: Base-Base interactions energy: -564.083 where: short stacking energy: -226.494 Base-Backbone interact. energy: 3.827 local terms energy: -230.288275 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -833.585609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.585609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.585609 (E_RNA) where: Base-Base interactions energy: -455.912 where: short stacking energy: -196.030 Base-Backbone interact. energy: -2.314 local terms energy: -249.359381 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -848.859168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.859168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.259168 (E_RNA) where: Base-Base interactions energy: -476.137 where: short stacking energy: -193.858 Base-Backbone interact. energy: 2.114 local terms energy: -236.236102 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -755.129929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.129929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.929929 (E_RNA) where: Base-Base interactions energy: -403.520 where: short stacking energy: -161.471 Base-Backbone interact. energy: -1.115 local terms energy: -208.295638 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -465.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.926227 (E_RNA) where: Base-Base interactions energy: -268.223 where: short stacking energy: -120.346 Base-Backbone interact. energy: 1.087 local terms energy: -162.790810 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.328 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -2.186 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: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1033.366227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.366227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.966227 (E_RNA) where: Base-Base interactions energy: -616.748 where: short stacking energy: -266.584 Base-Backbone interact. energy: -0.298 local terms energy: -266.919810 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -58.264 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1040.114122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.114122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.914122 (E_RNA) where: Base-Base interactions energy: -622.940 where: short stacking energy: -266.048 Base-Backbone interact. energy: -2.765 local terms energy: -263.208940 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -39.195 tors. eta vs tors. theta energy: -69.751 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -996.670031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.670031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.470031 (E_RNA) where: Base-Base interactions energy: -576.719 where: short stacking energy: -233.686 Base-Backbone interact. energy: 0.460 local terms energy: -269.211186 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1005.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.096016 (E_RNA) where: Base-Base interactions energy: -579.332 where: short stacking energy: -237.913 Base-Backbone interact. energy: -0.436 local terms energy: -274.328313 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -912.596997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.596997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.996997 (E_RNA) where: Base-Base interactions energy: -531.721 where: short stacking energy: -216.587 Base-Backbone interact. energy: -1.905 local terms energy: -231.370966 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -56.469 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -55.331 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -908.126379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.126379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.326379 (E_RNA) where: Base-Base interactions energy: -523.283 where: short stacking energy: -213.273 Base-Backbone interact. energy: -0.074 local terms energy: -238.969113 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -863.899250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.899250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.499250 (E_RNA) where: Base-Base interactions energy: -515.301 where: short stacking energy: -201.955 Base-Backbone interact. energy: -1.102 local terms energy: -216.096481 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -749.120220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.120220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.320220 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -177.526 Base-Backbone interact. energy: 1.328 local terms energy: -229.701694 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -792.871374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.871374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.271374 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -168.689 Base-Backbone interact. energy: 0.227 local terms energy: -205.748369 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -414.767963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.767963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967963 (E_RNA) where: Base-Base interactions energy: -229.369 where: short stacking energy: -100.392 Base-Backbone interact. energy: 0.373 local terms energy: -156.971985 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -8.095 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1049.761036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.761036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.361036 (E_RNA) where: Base-Base interactions energy: -618.612 where: short stacking energy: -273.167 Base-Backbone interact. energy: -0.329 local terms energy: -281.420127 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -76.178 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1036.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.945178 (E_RNA) where: Base-Base interactions energy: -601.762 where: short stacking energy: -250.199 Base-Backbone interact. energy: 0.425 local terms energy: -283.608250 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -994.385096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.385096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.185096 (E_RNA) where: Base-Base interactions energy: -586.454 where: short stacking energy: -260.675 Base-Backbone interact. energy: -0.433 local terms energy: -256.298105 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -72.021 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -985.593040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.593040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.393040 (E_RNA) where: Base-Base interactions energy: -567.512 where: short stacking energy: -227.278 Base-Backbone interact. energy: -0.139 local terms energy: -266.742372 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -908.259578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.259578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.859578 (E_RNA) where: Base-Base interactions energy: -506.061 where: short stacking energy: -215.242 Base-Backbone interact. energy: -0.107 local terms energy: -252.691894 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -892.727438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.727438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.727438 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -189.867 Base-Backbone interact. energy: -2.738 local terms energy: -241.787390 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -58.829 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -866.276420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.276420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.476420 (E_RNA) where: Base-Base interactions energy: -505.921 where: short stacking energy: -194.637 Base-Backbone interact. energy: -2.103 local terms energy: -221.452594 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -821.536744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.536744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.136744 (E_RNA) where: Base-Base interactions energy: -447.164 where: short stacking energy: -186.903 Base-Backbone interact. energy: -0.313 local terms energy: -224.659378 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -734.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.521587 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.602 local terms energy: -196.001182 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -359.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.113729 (E_RNA) where: Base-Base interactions energy: -176.091 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.934 local terms energy: -166.089694 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -14.375 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1054.022278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.022278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.622278 (E_RNA) where: Base-Base interactions energy: -620.113 where: short stacking energy: -282.582 Base-Backbone interact. energy: -1.455 local terms energy: -283.053957 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -80.432 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1023.492662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.492662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.292662 (E_RNA) where: Base-Base interactions energy: -604.845 where: short stacking energy: -260.350 Base-Backbone interact. energy: -0.245 local terms energy: -267.203091 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -77.504 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1014.266340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.266340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.666340 (E_RNA) where: Base-Base interactions energy: -592.598 where: short stacking energy: -250.366 Base-Backbone interact. energy: -0.437 local terms energy: -273.631411 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -979.358579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.358579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.158579 (E_RNA) where: Base-Base interactions energy: -577.471 where: short stacking energy: -237.933 Base-Backbone interact. energy: -1.360 local terms energy: -249.327472 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -58.175 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -915.111770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.111770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.911770 (E_RNA) where: Base-Base interactions energy: -537.798 where: short stacking energy: -209.404 Base-Backbone interact. energy: 0.932 local terms energy: -236.046021 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -50.072 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: -142.200 (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: 66 Temperature: 1.150000 Total energy: -881.470235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.470235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.070235 (E_RNA) where: Base-Base interactions energy: -483.697 where: short stacking energy: -192.589 Base-Backbone interact. energy: -0.882 local terms energy: -247.490630 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -899.300462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.300462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.500462 (E_RNA) where: Base-Base interactions energy: -519.395 where: short stacking energy: -198.363 Base-Backbone interact. energy: 0.095 local terms energy: -243.199835 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -844.256178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.256178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.056178 (E_RNA) where: Base-Base interactions energy: -482.351 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.454 local terms energy: -210.251426 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -793.552574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.552574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.352574 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -185.632 Base-Backbone interact. energy: 0.694 local terms energy: -203.328930 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -384.997672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.997672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397672 (E_RNA) where: Base-Base interactions energy: -199.751 where: short stacking energy: -84.020 Base-Backbone interact. energy: -1.013 local terms energy: -153.633272 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -10.565 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: 67 Temperature: 0.900000 Total energy: -1039.968052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.768052 (E_RNA) where: Base-Base interactions energy: -611.540 where: short stacking energy: -264.517 Base-Backbone interact. energy: -0.717 local terms energy: -276.511344 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1027.185154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.185154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.585154 (E_RNA) where: Base-Base interactions energy: -598.752 where: short stacking energy: -256.954 Base-Backbone interact. energy: -0.922 local terms energy: -279.910786 where: bonds (distance) C4'-P energy: -54.611 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -83.022 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1007.546041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.546041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.346041 (E_RNA) where: Base-Base interactions energy: -577.354 where: short stacking energy: -251.329 Base-Backbone interact. energy: -0.184 local terms energy: -278.808041 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -43.483 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -977.050407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.050407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.650407 (E_RNA) where: Base-Base interactions energy: -570.799 where: short stacking energy: -243.250 Base-Backbone interact. energy: 0.401 local terms energy: -257.251984 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -934.379227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.379227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.379227 (E_RNA) where: Base-Base interactions energy: -547.047 where: short stacking energy: -232.412 Base-Backbone interact. energy: -1.441 local terms energy: -241.890836 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -904.375946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.375946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.175946 (E_RNA) where: Base-Base interactions energy: -546.052 where: short stacking energy: -199.893 Base-Backbone interact. energy: -0.636 local terms energy: -224.488205 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -36.041 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -852.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.157880 (E_RNA) where: Base-Base interactions energy: -510.053 where: short stacking energy: -200.286 Base-Backbone interact. energy: 1.002 local terms energy: -194.106998 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -877.440840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.440840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.840840 (E_RNA) where: Base-Base interactions energy: -507.013 where: short stacking energy: -206.027 Base-Backbone interact. energy: -0.885 local terms energy: -221.943212 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -56.801 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -756.254766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.254766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.254766 (E_RNA) where: Base-Base interactions energy: -415.123 where: short stacking energy: -165.770 Base-Backbone interact. energy: 1.050 local terms energy: -207.181198 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -376.684894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.684894 (E_RNA) where: Base-Base interactions energy: -191.035 where: short stacking energy: -94.660 Base-Backbone interact. energy: 3.393 local terms energy: -153.042354 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -3.209 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1055.113142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.113142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.513142 (E_RNA) where: Base-Base interactions energy: -611.444 where: short stacking energy: -263.798 Base-Backbone interact. energy: -0.531 local terms energy: -295.537585 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -56.978 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -80.341 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1041.084750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.084750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.684750 (E_RNA) where: Base-Base interactions energy: -605.988 where: short stacking energy: -263.331 Base-Backbone interact. energy: -0.127 local terms energy: -285.569642 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -82.811 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -995.434211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.434211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.234211 (E_RNA) where: Base-Base interactions energy: -576.888 where: short stacking energy: -259.180 Base-Backbone interact. energy: -0.160 local terms energy: -267.186648 where: bonds (distance) C4'-P energy: -55.974 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -973.882438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.882438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.682438 (E_RNA) where: Base-Base interactions energy: -551.882 where: short stacking energy: -233.792 Base-Backbone interact. energy: 0.276 local terms energy: -271.076904 where: bonds (distance) C4'-P energy: -51.512 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -932.778474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.778474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.978474 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -215.544 Base-Backbone interact. energy: 0.069 local terms energy: -245.565710 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -908.210565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.210565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.810565 (E_RNA) where: Base-Base interactions energy: -539.204 where: short stacking energy: -202.750 Base-Backbone interact. energy: -1.867 local terms energy: -217.739508 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -861.144130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.144130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.544130 (E_RNA) where: Base-Base interactions energy: -493.811 where: short stacking energy: -194.689 Base-Backbone interact. energy: -0.228 local terms energy: -228.505537 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -49.786 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -845.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.912246 (E_RNA) where: Base-Base interactions energy: -492.865 where: short stacking energy: -193.976 Base-Backbone interact. energy: -0.233 local terms energy: -202.813771 where: bonds (distance) C4'-P energy: -52.799 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -798.786087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.786087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.386087 (E_RNA) where: Base-Base interactions energy: -461.176 where: short stacking energy: -174.043 Base-Backbone interact. energy: -1.279 local terms energy: -186.930859 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -456.678219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.678219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.878219 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -69.137 Base-Backbone interact. energy: -1.589 local terms energy: -165.341565 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -8.327 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: 69 Temperature: 0.900000 Total energy: -1092.056105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.056105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.856105 (E_RNA) where: Base-Base interactions energy: -636.917 where: short stacking energy: -278.798 Base-Backbone interact. energy: -0.966 local terms energy: -302.973451 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -59.712 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -46.511 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1013.061322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.061322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.661322 (E_RNA) where: Base-Base interactions energy: -592.173 where: short stacking energy: -256.202 Base-Backbone interact. energy: -0.462 local terms energy: -271.026480 where: bonds (distance) C4'-P energy: -50.791 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -58.799 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -974.334561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.334561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.134561 (E_RNA) where: Base-Base interactions energy: -574.735 where: short stacking energy: -231.910 Base-Backbone interact. energy: -0.799 local terms energy: -247.600367 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -963.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.438491 (E_RNA) where: Base-Base interactions energy: -584.956 where: short stacking energy: -225.736 Base-Backbone interact. energy: -0.428 local terms energy: -245.054306 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -55.151 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -62.109 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -954.001386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.001386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.801386 (E_RNA) where: Base-Base interactions energy: -538.054 where: short stacking energy: -216.797 Base-Backbone interact. energy: -0.784 local terms energy: -263.963483 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -57.797 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -907.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.434783 (E_RNA) where: Base-Base interactions energy: -513.474 where: short stacking energy: -193.590 Base-Backbone interact. energy: -2.423 local terms energy: -243.538030 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -52.001 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -869.457552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.457552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.857552 (E_RNA) where: Base-Base interactions energy: -505.098 where: short stacking energy: -200.266 Base-Backbone interact. energy: 0.824 local terms energy: -217.583797 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -807.259970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.259970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.859970 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.879 local terms energy: -218.618585 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -804.198384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.198384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.398384 (E_RNA) where: Base-Base interactions energy: -466.629 where: short stacking energy: -184.064 Base-Backbone interact. energy: -1.652 local terms energy: -190.116835 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -582.968394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368394 (E_RNA) where: Base-Base interactions energy: -288.767 where: short stacking energy: -107.561 Base-Backbone interact. energy: -0.311 local terms energy: -182.290718 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1035.948191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.948191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.348191 (E_RNA) where: Base-Base interactions energy: -597.839 where: short stacking energy: -244.690 Base-Backbone interact. energy: -2.212 local terms energy: -288.296403 where: bonds (distance) C4'-P energy: -60.470 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -71.228 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -986.169943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.169943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.569943 (E_RNA) where: Base-Base interactions energy: -572.677 where: short stacking energy: -241.885 Base-Backbone interact. energy: 0.552 local terms energy: -266.444945 where: bonds (distance) C4'-P energy: -48.995 bonds (distance) P-C4' energy: -60.818 flat angles C4'-P-C4' energy: -50.407 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1004.250924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.450924 (E_RNA) where: Base-Base interactions energy: -611.410 where: short stacking energy: -245.213 Base-Backbone interact. energy: -0.740 local terms energy: -255.301546 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -959.185902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.185902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.585902 (E_RNA) where: Base-Base interactions energy: -569.269 where: short stacking energy: -241.377 Base-Backbone interact. energy: -0.305 local terms energy: -242.012300 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -948.688372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.688372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.088372 (E_RNA) where: Base-Base interactions energy: -566.763 where: short stacking energy: -210.289 Base-Backbone interact. energy: -1.164 local terms energy: -233.161557 where: bonds (distance) C4'-P energy: -52.616 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -895.240007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.240007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.240007 (E_RNA) where: Base-Base interactions energy: -520.093 where: short stacking energy: -211.545 Base-Backbone interact. energy: 0.455 local terms energy: -231.602784 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -50.896 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -865.319795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.319795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.119795 (E_RNA) where: Base-Base interactions energy: -493.860 where: short stacking energy: -200.827 Base-Backbone interact. energy: -0.555 local terms energy: -219.703856 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -59.731 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -838.192682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.192682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.592682 (E_RNA) where: Base-Base interactions energy: -494.320 where: short stacking energy: -189.459 Base-Backbone interact. energy: -0.990 local terms energy: -195.282574 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -46.133 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -809.124812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.124812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.524812 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -182.819 Base-Backbone interact. energy: -0.863 local terms energy: -207.526675 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -705.721259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.721259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521259 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.351 local terms energy: -172.605187 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1068.477517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.477517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.277517 (E_RNA) where: Base-Base interactions energy: -626.635 where: short stacking energy: -251.714 Base-Backbone interact. energy: -0.076 local terms energy: -290.566774 where: bonds (distance) C4'-P energy: -51.155 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1014.689780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.689780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.689780 (E_RNA) where: Base-Base interactions energy: -605.590 where: short stacking energy: -238.091 Base-Backbone interact. energy: -1.220 local terms energy: -272.878972 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -985.520600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.520600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.120600 (E_RNA) where: Base-Base interactions energy: -572.843 where: short stacking energy: -238.268 Base-Backbone interact. energy: -1.053 local terms energy: -262.224599 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -992.859487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.859487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.259487 (E_RNA) where: Base-Base interactions energy: -583.481 where: short stacking energy: -240.159 Base-Backbone interact. energy: -0.384 local terms energy: -261.394721 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -936.546281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.546281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.746281 (E_RNA) where: Base-Base interactions energy: -549.262 where: short stacking energy: -213.075 Base-Backbone interact. energy: -1.708 local terms energy: -239.776260 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -852.903687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.903687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.903687 (E_RNA) where: Base-Base interactions energy: -486.094 where: short stacking energy: -204.793 Base-Backbone interact. energy: 0.399 local terms energy: -223.208440 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -870.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.668174 (E_RNA) where: Base-Base interactions energy: -494.294 where: short stacking energy: -204.907 Base-Backbone interact. energy: 1.564 local terms energy: -229.938906 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -800.016829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.016829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.216829 (E_RNA) where: Base-Base interactions energy: -455.815 where: short stacking energy: -170.755 Base-Backbone interact. energy: 2.774 local terms energy: -201.175719 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -802.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.862577 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -175.375 Base-Backbone interact. energy: 0.199 local terms energy: -215.837215 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -726.679937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.679937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479937 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.786 local terms energy: -187.024548 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1054.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.419937 (E_RNA) where: Base-Base interactions energy: -611.629 where: short stacking energy: -271.664 Base-Backbone interact. energy: -0.875 local terms energy: -290.915503 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -75.481 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1028.177839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.177839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.377839 (E_RNA) where: Base-Base interactions energy: -616.291 where: short stacking energy: -245.865 Base-Backbone interact. energy: -0.398 local terms energy: -274.689527 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -70.683 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1012.580591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.980591 (E_RNA) where: Base-Base interactions energy: -597.741 where: short stacking energy: -257.730 Base-Backbone interact. energy: -0.408 local terms energy: -266.831774 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -40.975 tors. eta vs tors. theta energy: -74.732 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -969.009722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.009722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.609722 (E_RNA) where: Base-Base interactions energy: -560.389 where: short stacking energy: -224.874 Base-Backbone interact. energy: 0.594 local terms energy: -259.814768 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -67.256 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -946.110238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.110238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.710238 (E_RNA) where: Base-Base interactions energy: -563.988 where: short stacking energy: -221.920 Base-Backbone interact. energy: 1.606 local terms energy: -234.328458 where: bonds (distance) C4'-P energy: -54.026 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -889.140463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.140463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.940463 (E_RNA) where: Base-Base interactions energy: -497.985 where: short stacking energy: -214.825 Base-Backbone interact. energy: 0.802 local terms energy: -249.758270 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -55.890 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -892.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.451719 (E_RNA) where: Base-Base interactions energy: -503.793 where: short stacking energy: -206.306 Base-Backbone interact. energy: -1.036 local terms energy: -239.623084 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -815.143115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.143115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.743115 (E_RNA) where: Base-Base interactions energy: -462.543 where: short stacking energy: -166.061 Base-Backbone interact. energy: -2.502 local terms energy: -200.697510 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -789.304925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.304925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.704925 (E_RNA) where: Base-Base interactions energy: -449.726 where: short stacking energy: -178.658 Base-Backbone interact. energy: 2.210 local terms energy: -194.189055 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -728.451625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.451625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251625 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -145.106 Base-Backbone interact. energy: 0.275 local terms energy: -193.632923 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1056.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.311843 (E_RNA) where: Base-Base interactions energy: -622.027 where: short stacking energy: -270.980 Base-Backbone interact. energy: -0.370 local terms energy: -282.914411 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -75.050 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1025.507078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.507078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.307078 (E_RNA) where: Base-Base interactions energy: -630.281 where: short stacking energy: -253.405 Base-Backbone interact. energy: -0.920 local terms energy: -261.106776 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1016.189859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.989859 (E_RNA) where: Base-Base interactions energy: -595.242 where: short stacking energy: -252.772 Base-Backbone interact. energy: -0.979 local terms energy: -268.768765 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -57.248 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -971.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.140952 (E_RNA) where: Base-Base interactions energy: -561.045 where: short stacking energy: -239.456 Base-Backbone interact. energy: -0.311 local terms energy: -258.784789 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -42.673 tors. eta vs tors. theta energy: -62.546 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -948.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.807951 (E_RNA) where: Base-Base interactions energy: -536.365 where: short stacking energy: -219.289 Base-Backbone interact. energy: -0.219 local terms energy: -260.224326 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -897.116086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.116086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.516086 (E_RNA) where: Base-Base interactions energy: -513.046 where: short stacking energy: -207.219 Base-Backbone interact. energy: 1.307 local terms energy: -237.776598 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -849.847199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.847199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.647199 (E_RNA) where: Base-Base interactions energy: -471.150 where: short stacking energy: -188.247 Base-Backbone interact. energy: -1.243 local terms energy: -226.253981 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -830.979387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.979387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.779387 (E_RNA) where: Base-Base interactions energy: -474.769 where: short stacking energy: -202.240 Base-Backbone interact. energy: -0.563 local terms energy: -213.447711 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -808.373799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.373799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.973799 (E_RNA) where: Base-Base interactions energy: -462.975 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.712 local terms energy: -204.286919 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -718.853243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.853243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853243 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.401 local terms energy: -174.920282 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1041.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.886190 (E_RNA) where: Base-Base interactions energy: -636.655 where: short stacking energy: -269.643 Base-Backbone interact. energy: -0.855 local terms energy: -267.375762 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1040.004597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.004597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.604597 (E_RNA) where: Base-Base interactions energy: -602.650 where: short stacking energy: -259.729 Base-Backbone interact. energy: 0.992 local terms energy: -288.946305 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -982.140198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.740198 (E_RNA) where: Base-Base interactions energy: -568.655 where: short stacking energy: -247.938 Base-Backbone interact. energy: -1.744 local terms energy: -262.341028 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -967.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.855542 (E_RNA) where: Base-Base interactions energy: -575.900 where: short stacking energy: -232.131 Base-Backbone interact. energy: 1.975 local terms energy: -245.930566 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -999.012224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.012224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.812224 (E_RNA) where: Base-Base interactions energy: -568.597 where: short stacking energy: -241.389 Base-Backbone interact. energy: -1.739 local terms energy: -277.475841 where: bonds (distance) C4'-P energy: -58.763 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -77.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -876.076336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.076336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.876336 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -186.467 Base-Backbone interact. energy: -0.995 local terms energy: -235.739917 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.730 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -843.485407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.485407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.885407 (E_RNA) where: Base-Base interactions energy: -463.440 where: short stacking energy: -196.883 Base-Backbone interact. energy: 0.290 local terms energy: -232.735025 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -55.063 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -816.320500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.520500 (E_RNA) where: Base-Base interactions energy: -455.908 where: short stacking energy: -196.726 Base-Backbone interact. energy: 1.026 local terms energy: -215.638677 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -821.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.958394 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.471 local terms energy: -216.788484 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -46.059 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -712.734702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.734702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.334702 (E_RNA) where: Base-Base interactions energy: -403.921 where: short stacking energy: -153.676 Base-Backbone interact. energy: 0.679 local terms energy: -178.092573 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1067.871757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.871757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.671757 (E_RNA) where: Base-Base interactions energy: -646.911 where: short stacking energy: -253.339 Base-Backbone interact. energy: -2.140 local terms energy: -285.620284 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -36.651 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1050.333922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.333922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.533922 (E_RNA) where: Base-Base interactions energy: -624.948 where: short stacking energy: -271.485 Base-Backbone interact. energy: -0.888 local terms energy: -278.697829 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1006.080487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.080487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.680487 (E_RNA) where: Base-Base interactions energy: -602.975 where: short stacking energy: -246.775 Base-Backbone interact. energy: -1.433 local terms energy: -252.272511 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -957.378878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.378878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.978878 (E_RNA) where: Base-Base interactions energy: -536.979 where: short stacking energy: -227.165 Base-Backbone interact. energy: -0.663 local terms energy: -270.336877 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -57.020 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -956.718612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.718612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.318612 (E_RNA) where: Base-Base interactions energy: -540.787 where: short stacking energy: -214.548 Base-Backbone interact. energy: -0.916 local terms energy: -265.615904 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -940.754562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.754562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.354562 (E_RNA) where: Base-Base interactions energy: -570.631 where: short stacking energy: -224.442 Base-Backbone interact. energy: -0.139 local terms energy: -229.584734 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: -140.400 (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: 75 Temperature: 1.200000 Total energy: -870.747251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.747251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.547251 (E_RNA) where: Base-Base interactions energy: -493.493 where: short stacking energy: -202.307 Base-Backbone interact. energy: 2.574 local terms energy: -228.627443 where: bonds (distance) C4'-P energy: -45.949 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -837.111727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.111727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.711727 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.190 local terms energy: -208.117875 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -787.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.778331 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -174.151 Base-Backbone interact. energy: -0.484 local terms energy: -198.852589 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -693.386452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.386452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.986452 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -128.073 Base-Backbone interact. energy: -0.652 local terms energy: -180.863567 where: bonds (distance) C4'-P energy: -46.636 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1043.706244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.706244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.506244 (E_RNA) where: Base-Base interactions energy: -614.758 where: short stacking energy: -259.578 Base-Backbone interact. energy: -0.636 local terms energy: -277.112705 where: bonds (distance) C4'-P energy: -55.109 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1042.696597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.696597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.296597 (E_RNA) where: Base-Base interactions energy: -636.300 where: short stacking energy: -263.556 Base-Backbone interact. energy: -0.040 local terms energy: -274.956128 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -56.275 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -75.029 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -982.160292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.160292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.560292 (E_RNA) where: Base-Base interactions energy: -576.425 where: short stacking energy: -243.690 Base-Backbone interact. energy: -0.826 local terms energy: -257.308658 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -65.471 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -968.502944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.502944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.102944 (E_RNA) where: Base-Base interactions energy: -557.036 where: short stacking energy: -231.485 Base-Backbone interact. energy: 1.188 local terms energy: -263.255037 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -947.576617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.576617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.176617 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -228.372 Base-Backbone interact. energy: 3.137 local terms energy: -247.931230 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -61.882 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -921.881370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.881370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.081370 (E_RNA) where: Base-Base interactions energy: -545.010 where: short stacking energy: -218.626 Base-Backbone interact. energy: 1.223 local terms energy: -232.293715 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -864.538693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.538693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.338693 (E_RNA) where: Base-Base interactions energy: -483.056 where: short stacking energy: -204.977 Base-Backbone interact. energy: 2.045 local terms energy: -232.326821 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -846.011999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.011999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.411999 (E_RNA) where: Base-Base interactions energy: -481.505 where: short stacking energy: -188.817 Base-Backbone interact. energy: -1.169 local terms energy: -215.738349 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -780.360695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.360695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.760695 (E_RNA) where: Base-Base interactions energy: -415.940 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.659 local terms energy: -216.161043 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -758.785403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.785403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785403 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -142.448 Base-Backbone interact. energy: -1.229 local terms energy: -197.648374 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1061.629005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.629005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.429005 (E_RNA) where: Base-Base interactions energy: -623.507 where: short stacking energy: -259.625 Base-Backbone interact. energy: -0.806 local terms energy: -286.115128 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -37.344 tors. eta vs tors. theta energy: -78.308 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1054.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.938046 (E_RNA) where: Base-Base interactions energy: -636.882 where: short stacking energy: -255.571 Base-Backbone interact. energy: -0.841 local terms energy: -285.215260 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1008.543406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.543406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.543406 (E_RNA) where: Base-Base interactions energy: -599.144 where: short stacking energy: -258.543 Base-Backbone interact. energy: 0.398 local terms energy: -265.798103 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -70.002 Dist. restrs. and SS energy: -144.000 (S_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: 77 Temperature: 1.050000 Total energy: -962.934851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.934851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.734851 (E_RNA) where: Base-Base interactions energy: -555.435 where: short stacking energy: -231.706 Base-Backbone interact. energy: -0.731 local terms energy: -255.568619 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -909.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.193324 (E_RNA) where: Base-Base interactions energy: -521.750 where: short stacking energy: -202.058 Base-Backbone interact. energy: -0.538 local terms energy: -235.905468 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -922.842502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.842502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.042502 (E_RNA) where: Base-Base interactions energy: -535.994 where: short stacking energy: -216.875 Base-Backbone interact. energy: -0.805 local terms energy: -240.243431 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -907.650081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.650081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.850081 (E_RNA) where: Base-Base interactions energy: -505.637 where: short stacking energy: -219.492 Base-Backbone interact. energy: -0.620 local terms energy: -255.592905 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -855.112456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.112456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.312456 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -202.357 Base-Backbone interact. energy: -0.963 local terms energy: -218.786251 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -795.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.731588 (E_RNA) where: Base-Base interactions energy: -445.100 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.417 local terms energy: -200.215165 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -738.954161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.954161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.154161 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -156.849 Base-Backbone interact. energy: -1.177 local terms energy: -198.068591 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1048.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.538708 (E_RNA) where: Base-Base interactions energy: -632.153 where: short stacking energy: -251.483 Base-Backbone interact. energy: -0.918 local terms energy: -280.467929 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -77.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1047.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.391007 (E_RNA) where: Base-Base interactions energy: -630.974 where: short stacking energy: -263.729 Base-Backbone interact. energy: 0.334 local terms energy: -267.750438 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -77.751 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -987.593262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.593262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.993262 (E_RNA) where: Base-Base interactions energy: -562.588 where: short stacking energy: -247.113 Base-Backbone interact. energy: 2.257 local terms energy: -279.662101 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -58.169 flat angles P-C4'-P energy: -41.326 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -965.608716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.608716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.208716 (E_RNA) where: Base-Base interactions energy: -552.632 where: short stacking energy: -242.675 Base-Backbone interact. energy: 1.038 local terms energy: -264.614885 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -57.529 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -903.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.275208 (E_RNA) where: Base-Base interactions energy: -532.089 where: short stacking energy: -209.244 Base-Backbone interact. energy: -3.946 local terms energy: -227.240399 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -57.327 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: -140.400 (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: 78 Temperature: 1.150000 Total energy: -893.479454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.479454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.279454 (E_RNA) where: Base-Base interactions energy: -511.147 where: short stacking energy: -220.680 Base-Backbone interact. energy: 0.980 local terms energy: -232.111862 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -53.322 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -57.534 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -881.005396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.005396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.405396 (E_RNA) where: Base-Base interactions energy: -518.605 where: short stacking energy: -204.465 Base-Backbone interact. energy: 0.868 local terms energy: -215.668665 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -844.621365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.621365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.621365 (E_RNA) where: Base-Base interactions energy: -482.452 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.632 local terms energy: -217.537434 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -37.267 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: -144.000 (S_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: -758.775876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775876 (E_RNA) where: Base-Base interactions energy: -428.628 where: short stacking energy: -172.298 Base-Backbone interact. energy: 1.063 local terms energy: -196.210913 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -777.581147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.581147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581147 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -186.277 Base-Backbone interact. energy: -1.297 local terms energy: -196.821859 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1057.884684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.884684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.884684 (E_RNA) where: Base-Base interactions energy: -646.041 where: short stacking energy: -261.570 Base-Backbone interact. energy: -0.979 local terms energy: -275.864247 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -61.348 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1032.246707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.246707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.846707 (E_RNA) where: Base-Base interactions energy: -614.659 where: short stacking energy: -256.299 Base-Backbone interact. energy: -0.852 local terms energy: -267.336119 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -77.379 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -962.113362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.113362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.913362 (E_RNA) where: Base-Base interactions energy: -551.393 where: short stacking energy: -245.847 Base-Backbone interact. energy: 1.335 local terms energy: -260.855494 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -956.441382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.441382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.041382 (E_RNA) where: Base-Base interactions energy: -550.601 where: short stacking energy: -215.441 Base-Backbone interact. energy: -2.231 local terms energy: -254.210006 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -63.641 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -937.083674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.083674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.483674 (E_RNA) where: Base-Base interactions energy: -539.535 where: short stacking energy: -225.972 Base-Backbone interact. energy: -0.842 local terms energy: -249.106414 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -892.437546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.437546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.637546 (E_RNA) where: Base-Base interactions energy: -510.459 where: short stacking energy: -207.019 Base-Backbone interact. energy: -0.644 local terms energy: -235.534101 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -856.880745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.880745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.480745 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -216.332 Base-Backbone interact. energy: -0.980 local terms energy: -206.758485 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -834.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.030976 (E_RNA) where: Base-Base interactions energy: -493.718 where: short stacking energy: -197.385 Base-Backbone interact. energy: 0.112 local terms energy: -200.425566 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -53.280 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: -140.400 (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: 79 Temperature: 1.300000 Total energy: -758.514335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.514335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.514335 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -177.356 Base-Backbone interact. energy: 1.423 local terms energy: -198.053914 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -764.755971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.755971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.355971 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -174.099 Base-Backbone interact. energy: 1.226 local terms energy: -199.276611 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1030.019399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.019399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.619399 (E_RNA) where: Base-Base interactions energy: -605.184 where: short stacking energy: -262.206 Base-Backbone interact. energy: -0.023 local terms energy: -275.411995 where: bonds (distance) C4'-P energy: -56.272 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1036.728662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.728662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.728662 (E_RNA) where: Base-Base interactions energy: -609.618 where: short stacking energy: -239.623 Base-Backbone interact. energy: -0.194 local terms energy: -291.916246 where: bonds (distance) C4'-P energy: -59.501 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -72.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -972.768948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.768948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.568948 (E_RNA) where: Base-Base interactions energy: -565.596 where: short stacking energy: -222.569 Base-Backbone interact. energy: -1.598 local terms energy: -263.375058 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -43.309 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -958.714417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.714417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.114417 (E_RNA) where: Base-Base interactions energy: -554.247 where: short stacking energy: -236.872 Base-Backbone interact. energy: -0.983 local terms energy: -255.885193 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -928.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.288279 (E_RNA) where: Base-Base interactions energy: -528.664 where: short stacking energy: -218.886 Base-Backbone interact. energy: 0.458 local terms energy: -251.081982 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -908.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.313127 (E_RNA) where: Base-Base interactions energy: -514.437 where: short stacking energy: -202.466 Base-Backbone interact. energy: -2.875 local terms energy: -244.000242 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -884.961055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.961055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.561055 (E_RNA) where: Base-Base interactions energy: -507.506 where: short stacking energy: -207.154 Base-Backbone interact. energy: -0.589 local terms energy: -227.465924 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -829.723389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.723389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.523389 (E_RNA) where: Base-Base interactions energy: -469.299 where: short stacking energy: -178.144 Base-Backbone interact. energy: 1.714 local terms energy: -219.938337 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -736.752535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.752535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752535 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.249 local terms energy: -195.593103 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -752.910068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.910068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.910068 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -169.311 Base-Backbone interact. energy: 1.476 local terms energy: -201.434774 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1061.982571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.982571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.782571 (E_RNA) where: Base-Base interactions energy: -607.385 where: short stacking energy: -265.422 Base-Backbone interact. energy: -0.746 local terms energy: -302.651561 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1000.209510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.209510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.009510 (E_RNA) where: Base-Base interactions energy: -585.744 where: short stacking energy: -269.463 Base-Backbone interact. energy: -0.597 local terms energy: -262.669131 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1005.387898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.387898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.187898 (E_RNA) where: Base-Base interactions energy: -617.589 where: short stacking energy: -251.263 Base-Backbone interact. energy: -0.994 local terms energy: -253.605031 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -33.853 tors. eta vs tors. theta energy: -74.872 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -928.452589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.452589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.252589 (E_RNA) where: Base-Base interactions energy: -527.368 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.281 local terms energy: -249.603504 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -57.858 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -938.428623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.428623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.628623 (E_RNA) where: Base-Base interactions energy: -524.505 where: short stacking energy: -208.772 Base-Backbone interact. energy: -0.800 local terms energy: -267.324251 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -937.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.184840 (E_RNA) where: Base-Base interactions energy: -541.233 where: short stacking energy: -231.601 Base-Backbone interact. energy: -0.111 local terms energy: -246.840047 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -862.381307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.381307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.981307 (E_RNA) where: Base-Base interactions energy: -506.305 where: short stacking energy: -212.143 Base-Backbone interact. energy: -0.317 local terms energy: -206.359251 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -821.550571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.550571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.150571 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -187.412 Base-Backbone interact. energy: -0.656 local terms energy: -200.153804 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -805.355362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.355362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.155362 (E_RNA) where: Base-Base interactions energy: -453.783 where: short stacking energy: -161.116 Base-Backbone interact. energy: 0.101 local terms energy: -209.473574 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: -142.200 (S_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: -757.227750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.227750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.227750 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -160.970 Base-Backbone interact. energy: 2.615 local terms energy: -199.555012 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1043.173522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.173522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.973522 (E_RNA) where: Base-Base interactions energy: -611.292 where: short stacking energy: -253.701 Base-Backbone interact. energy: 0.456 local terms energy: -281.138319 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -42.042 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1001.506029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.506029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.106029 (E_RNA) where: Base-Base interactions energy: -586.713 where: short stacking energy: -243.496 Base-Backbone interact. energy: -0.892 local terms energy: -264.501339 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -73.848 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1022.536538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.536538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.536538 (E_RNA) where: Base-Base interactions energy: -621.060 where: short stacking energy: -238.162 Base-Backbone interact. energy: -1.538 local terms energy: -264.938086 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -44.639 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -962.799766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.799766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.599766 (E_RNA) where: Base-Base interactions energy: -549.101 where: short stacking energy: -224.776 Base-Backbone interact. energy: -0.512 local terms energy: -261.986165 where: bonds (distance) C4'-P energy: -62.314 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -924.532847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.532847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.932847 (E_RNA) where: Base-Base interactions energy: -526.569 where: short stacking energy: -219.756 Base-Backbone interact. energy: -1.377 local terms energy: -248.987128 where: bonds (distance) C4'-P energy: -53.036 bonds (distance) P-C4' energy: -57.022 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -926.239794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.239794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.839794 (E_RNA) where: Base-Base interactions energy: -535.845 where: short stacking energy: -227.740 Base-Backbone interact. energy: -0.709 local terms energy: -240.286055 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -872.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.900455 (E_RNA) where: Base-Base interactions energy: -494.314 where: short stacking energy: -201.226 Base-Backbone interact. energy: -1.418 local terms energy: -227.168930 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -814.495697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.495697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.695697 (E_RNA) where: Base-Base interactions energy: -452.592 where: short stacking energy: -178.629 Base-Backbone interact. energy: -2.300 local terms energy: -213.803804 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -775.741072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.741072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.741072 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.894 local terms energy: -206.775149 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -786.484228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.484228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.284228 (E_RNA) where: Base-Base interactions energy: -446.136 where: short stacking energy: -166.186 Base-Backbone interact. energy: 0.449 local terms energy: -207.597232 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1046.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.798689 (E_RNA) where: Base-Base interactions energy: -616.086 where: short stacking energy: -243.228 Base-Backbone interact. energy: -0.559 local terms energy: -279.153544 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1017.906616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.906616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.506616 (E_RNA) where: Base-Base interactions energy: -593.510 where: short stacking energy: -251.706 Base-Backbone interact. energy: 0.366 local terms energy: -275.363059 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1009.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.004378 (E_RNA) where: Base-Base interactions energy: -609.122 where: short stacking energy: -226.430 Base-Backbone interact. energy: -0.929 local terms energy: -262.952524 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -967.404045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.404045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.004045 (E_RNA) where: Base-Base interactions energy: -543.700 where: short stacking energy: -240.880 Base-Backbone interact. energy: -2.191 local terms energy: -272.112730 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -930.371021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.371021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.771021 (E_RNA) where: Base-Base interactions energy: -539.246 where: short stacking energy: -219.452 Base-Backbone interact. energy: -0.998 local terms energy: -242.526608 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -919.518279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.518279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.918279 (E_RNA) where: Base-Base interactions energy: -543.051 where: short stacking energy: -214.793 Base-Backbone interact. energy: 2.074 local terms energy: -230.941547 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -879.791930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.791930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.591930 (E_RNA) where: Base-Base interactions energy: -499.668 where: short stacking energy: -209.638 Base-Backbone interact. energy: -1.809 local terms energy: -227.115341 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -782.568068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.568068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.368068 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -181.762 Base-Backbone interact. energy: 1.296 local terms energy: -209.716941 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -803.160127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.160127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.960127 (E_RNA) where: Base-Base interactions energy: -455.785 where: short stacking energy: -174.197 Base-Backbone interact. energy: -1.692 local terms energy: -203.482741 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -142.200 (S_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: 83 Temperature: 1.350000 Total energy: -808.507706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.507706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.307706 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.397 local terms energy: -210.875442 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1052.102856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.102856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.702856 (E_RNA) where: Base-Base interactions energy: -612.341 where: short stacking energy: -266.701 Base-Backbone interact. energy: -0.639 local terms energy: -289.722356 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -80.531 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1017.786894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.786894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.586894 (E_RNA) where: Base-Base interactions energy: -593.195 where: short stacking energy: -239.598 Base-Backbone interact. energy: -1.499 local terms energy: -271.892918 where: bonds (distance) C4'-P energy: -53.367 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -984.501012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.501012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.701012 (E_RNA) where: Base-Base interactions energy: -571.812 where: short stacking energy: -235.649 Base-Backbone interact. energy: -1.218 local terms energy: -265.671008 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1000.806997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.806997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.006997 (E_RNA) where: Base-Base interactions energy: -602.813 where: short stacking energy: -225.156 Base-Backbone interact. energy: 2.130 local terms energy: -263.324020 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -939.000204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.000204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.600204 (E_RNA) where: Base-Base interactions energy: -536.797 where: short stacking energy: -214.115 Base-Backbone interact. energy: 0.267 local terms energy: -253.069994 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -57.285 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -885.007779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.007779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.207779 (E_RNA) where: Base-Base interactions energy: -513.855 where: short stacking energy: -208.124 Base-Backbone interact. energy: -3.036 local terms energy: -222.316726 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -890.735448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.735448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.735448 (E_RNA) where: Base-Base interactions energy: -495.338 where: short stacking energy: -204.061 Base-Backbone interact. energy: 1.577 local terms energy: -252.973499 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -53.644 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -57.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -781.781604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.781604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.981604 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -173.652 Base-Backbone interact. energy: -1.001 local terms energy: -210.529291 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -833.187461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.187461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.187461 (E_RNA) where: Base-Base interactions energy: -466.069 where: short stacking energy: -207.240 Base-Backbone interact. energy: -0.555 local terms energy: -222.563935 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -770.545990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.545990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.545990 (E_RNA) where: Base-Base interactions energy: -440.361 where: short stacking energy: -174.010 Base-Backbone interact. energy: -2.041 local terms energy: -184.144517 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1061.605681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.605681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.205681 (E_RNA) where: Base-Base interactions energy: -636.748 where: short stacking energy: -269.423 Base-Backbone interact. energy: 1.104 local terms energy: -276.561375 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -991.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.792038 (E_RNA) where: Base-Base interactions energy: -585.047 where: short stacking energy: -245.289 Base-Backbone interact. energy: -0.989 local terms energy: -255.756393 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -59.414 flat angles P-C4'-P energy: -36.583 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1005.553113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.553113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.953113 (E_RNA) where: Base-Base interactions energy: -598.792 where: short stacking energy: -267.028 Base-Backbone interact. energy: 1.257 local terms energy: -260.418553 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -972.295952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.295952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.495952 (E_RNA) where: Base-Base interactions energy: -555.716 where: short stacking energy: -245.791 Base-Backbone interact. energy: -2.207 local terms energy: -268.573165 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -981.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.186621 (E_RNA) where: Base-Base interactions energy: -605.686 where: short stacking energy: -240.391 Base-Backbone interact. energy: -0.267 local terms energy: -244.233663 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -923.603478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.603478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.403478 (E_RNA) where: Base-Base interactions energy: -522.542 where: short stacking energy: -223.555 Base-Backbone interact. energy: 0.431 local terms energy: -250.292702 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -877.046004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.046004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.846004 (E_RNA) where: Base-Base interactions energy: -504.399 where: short stacking energy: -192.267 Base-Backbone interact. energy: -1.136 local terms energy: -220.310738 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -37.499 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -818.306509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.306509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.306509 (E_RNA) where: Base-Base interactions energy: -458.280 where: short stacking energy: -194.263 Base-Backbone interact. energy: -2.229 local terms energy: -222.797896 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -831.104972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.104972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.904972 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -191.923 Base-Backbone interact. energy: -0.909 local terms energy: -214.998410 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -706.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394012 (E_RNA) where: Base-Base interactions energy: -391.405 where: short stacking energy: -143.127 Base-Backbone interact. energy: 2.670 local terms energy: -182.658962 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1046.672888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.672888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.472888 (E_RNA) where: Base-Base interactions energy: -599.563 where: short stacking energy: -269.710 Base-Backbone interact. energy: -0.190 local terms energy: -295.720305 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -65.145 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1002.969314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.969314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.569314 (E_RNA) where: Base-Base interactions energy: -579.089 where: short stacking energy: -252.284 Base-Backbone interact. energy: -1.055 local terms energy: -273.425153 where: bonds (distance) C4'-P energy: -49.980 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -990.247303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.247303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.647303 (E_RNA) where: Base-Base interactions energy: -565.625 where: short stacking energy: -240.419 Base-Backbone interact. energy: -1.027 local terms energy: -275.995236 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -67.943 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -953.337952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.337952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.937952 (E_RNA) where: Base-Base interactions energy: -557.918 where: short stacking energy: -215.466 Base-Backbone interact. energy: -0.930 local terms energy: -245.089800 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -63.324 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -968.351194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.351194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.151194 (E_RNA) where: Base-Base interactions energy: -578.313 where: short stacking energy: -233.146 Base-Backbone interact. energy: 0.859 local terms energy: -257.697237 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -71.592 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -931.992023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.992023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.592023 (E_RNA) where: Base-Base interactions energy: -515.993 where: short stacking energy: -203.100 Base-Backbone interact. energy: -1.210 local terms energy: -265.388489 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -888.408460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.408460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.608460 (E_RNA) where: Base-Base interactions energy: -526.365 where: short stacking energy: -225.058 Base-Backbone interact. energy: -0.208 local terms energy: -216.034689 where: bonds (distance) C4'-P energy: -34.162 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -824.760413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.760413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.560413 (E_RNA) where: Base-Base interactions energy: -457.369 where: short stacking energy: -182.659 Base-Backbone interact. energy: 0.921 local terms energy: -226.112189 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -838.712320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.712320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.512320 (E_RNA) where: Base-Base interactions energy: -488.772 where: short stacking energy: -204.041 Base-Backbone interact. energy: -0.815 local terms energy: -206.925964 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -712.211384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.211384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.011384 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.627 local terms energy: -183.677272 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1049.701906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.701906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.501906 (E_RNA) where: Base-Base interactions energy: -604.756 where: short stacking energy: -259.273 Base-Backbone interact. energy: -0.550 local terms energy: -293.196340 where: bonds (distance) C4'-P energy: -53.523 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1009.061227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.061227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.661227 (E_RNA) where: Base-Base interactions energy: -602.541 where: short stacking energy: -250.279 Base-Backbone interact. energy: 1.336 local terms energy: -258.457140 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -47.504 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -998.600214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.600214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.200214 (E_RNA) where: Base-Base interactions energy: -576.925 where: short stacking energy: -231.121 Base-Backbone interact. energy: -0.317 local terms energy: -271.958279 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -975.772394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.772394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.372394 (E_RNA) where: Base-Base interactions energy: -567.451 where: short stacking energy: -223.607 Base-Backbone interact. energy: 0.890 local terms energy: -268.811544 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -948.503153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.503153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.903153 (E_RNA) where: Base-Base interactions energy: -566.694 where: short stacking energy: -218.269 Base-Backbone interact. energy: 0.242 local terms energy: -234.451455 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -51.931 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -936.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.281858 (E_RNA) where: Base-Base interactions energy: -539.611 where: short stacking energy: -226.312 Base-Backbone interact. energy: -1.874 local terms energy: -243.796601 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -61.386 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -860.449561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.449561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.049561 (E_RNA) where: Base-Base interactions energy: -504.239 where: short stacking energy: -200.761 Base-Backbone interact. energy: -2.220 local terms energy: -204.590782 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -834.120470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.120470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.720470 (E_RNA) where: Base-Base interactions energy: -451.287 where: short stacking energy: -174.787 Base-Backbone interact. energy: 0.773 local terms energy: -234.206062 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -805.935837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.935837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.735837 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -179.113 Base-Backbone interact. energy: -2.367 local terms energy: -230.297708 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -736.413053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.413053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.613053 (E_RNA) where: Base-Base interactions energy: -407.265 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.276 local terms energy: -192.071930 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1063.217487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.217487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.817487 (E_RNA) where: Base-Base interactions energy: -617.795 where: short stacking energy: -269.860 Base-Backbone interact. energy: 0.344 local terms energy: -296.365998 where: bonds (distance) C4'-P energy: -62.560 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -75.552 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1015.985102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.985102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.585102 (E_RNA) where: Base-Base interactions energy: -593.048 where: short stacking energy: -247.167 Base-Backbone interact. energy: -0.288 local terms energy: -273.249692 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1008.066049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.066049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.666049 (E_RNA) where: Base-Base interactions energy: -609.046 where: short stacking energy: -243.987 Base-Backbone interact. energy: -1.502 local terms energy: -257.118525 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -988.519349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.519349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.919349 (E_RNA) where: Base-Base interactions energy: -587.673 where: short stacking energy: -231.823 Base-Backbone interact. energy: -0.618 local terms energy: -252.628106 where: bonds (distance) C4'-P energy: -60.033 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -71.325 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -925.495853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.495853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.895853 (E_RNA) where: Base-Base interactions energy: -532.065 where: short stacking energy: -217.991 Base-Backbone interact. energy: -1.149 local terms energy: -244.681562 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -53.970 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -923.262043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.262043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.662043 (E_RNA) where: Base-Base interactions energy: -520.500 where: short stacking energy: -216.098 Base-Backbone interact. energy: 2.573 local terms energy: -257.734290 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -62.826 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -862.251842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.251842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.651842 (E_RNA) where: Base-Base interactions energy: -490.732 where: short stacking energy: -191.773 Base-Backbone interact. energy: -0.377 local terms energy: -223.542559 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -47.593 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -832.060311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.060311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.460311 (E_RNA) where: Base-Base interactions energy: -481.634 where: short stacking energy: -179.040 Base-Backbone interact. energy: -0.808 local terms energy: -202.017708 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -806.635205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.635205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.635205 (E_RNA) where: Base-Base interactions energy: -462.143 where: short stacking energy: -194.342 Base-Backbone interact. energy: -1.577 local terms energy: -207.914980 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -756.711610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.711610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.111610 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.824 local terms energy: -217.799319 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1040.069730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.069730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.669730 (E_RNA) where: Base-Base interactions energy: -601.300 where: short stacking energy: -261.363 Base-Backbone interact. energy: 0.959 local terms energy: -290.328459 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1041.658351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.658351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.658351 (E_RNA) where: Base-Base interactions energy: -637.233 where: short stacking energy: -267.544 Base-Backbone interact. energy: -1.712 local terms energy: -258.713322 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -978.914007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.914007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.314007 (E_RNA) where: Base-Base interactions energy: -559.295 where: short stacking energy: -237.229 Base-Backbone interact. energy: -1.234 local terms energy: -270.784589 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -67.378 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -986.501140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.501140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.701140 (E_RNA) where: Base-Base interactions energy: -586.019 where: short stacking energy: -232.457 Base-Backbone interact. energy: -0.532 local terms energy: -254.150442 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -59.129 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -930.260137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.260137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.460137 (E_RNA) where: Base-Base interactions energy: -544.933 where: short stacking energy: -226.706 Base-Backbone interact. energy: -0.464 local terms energy: -239.063950 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -61.516 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -909.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.890715 (E_RNA) where: Base-Base interactions energy: -525.432 where: short stacking energy: -225.741 Base-Backbone interact. energy: -1.530 local terms energy: -234.928073 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -879.027393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.027393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.427393 (E_RNA) where: Base-Base interactions energy: -481.648 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.847 local terms energy: -248.932277 where: bonds (distance) C4'-P energy: -62.060 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -846.048234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.048234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.848234 (E_RNA) where: Base-Base interactions energy: -476.602 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.446 local terms energy: -217.800895 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -808.472486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.472486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.472486 (E_RNA) where: Base-Base interactions energy: -472.216 where: short stacking energy: -194.528 Base-Backbone interact. energy: -0.816 local terms energy: -209.440116 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -756.651803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.651803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.451803 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.902 local terms energy: -206.287666 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1052.504454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.504454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.904454 (E_RNA) where: Base-Base interactions energy: -605.117 where: short stacking energy: -269.166 Base-Backbone interact. energy: -2.948 local terms energy: -296.840042 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -82.751 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1027.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.567490 (E_RNA) where: Base-Base interactions energy: -594.230 where: short stacking energy: -243.164 Base-Backbone interact. energy: -3.000 local terms energy: -286.337592 where: bonds (distance) C4'-P energy: -56.967 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -60.142 flat angles P-C4'-P energy: -44.163 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: -144.000 (S_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: 90 Temperature: 1.000000 Total energy: -1001.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.388820 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -239.444 Base-Backbone interact. energy: -1.734 local terms energy: -264.932302 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -973.319200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.319200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.919200 (E_RNA) where: Base-Base interactions energy: -554.004 where: short stacking energy: -237.519 Base-Backbone interact. energy: -0.289 local terms energy: -269.626059 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -928.674268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.674268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.074268 (E_RNA) where: Base-Base interactions energy: -529.227 where: short stacking energy: -217.942 Base-Backbone interact. energy: -0.142 local terms energy: -251.705277 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -909.408420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.408420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.408420 (E_RNA) where: Base-Base interactions energy: -514.041 where: short stacking energy: -224.297 Base-Backbone interact. energy: -0.065 local terms energy: -251.302329 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -869.156812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.156812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.156812 (E_RNA) where: Base-Base interactions energy: -484.400 where: short stacking energy: -206.618 Base-Backbone interact. energy: 1.835 local terms energy: -242.591918 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -847.527940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.527940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.327940 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.074 local terms energy: -212.746371 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -776.595954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.595954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.395954 (E_RNA) where: Base-Base interactions energy: -451.066 where: short stacking energy: -165.491 Base-Backbone interact. energy: 0.332 local terms energy: -192.661278 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -759.728000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.728000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728000 (E_RNA) where: Base-Base interactions energy: -421.707 where: short stacking energy: -147.613 Base-Backbone interact. energy: 1.338 local terms energy: -195.359919 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1061.764441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.764441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.364441 (E_RNA) where: Base-Base interactions energy: -621.247 where: short stacking energy: -279.741 Base-Backbone interact. energy: -1.234 local terms energy: -289.883745 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -81.291 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1025.269996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.269996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.269996 (E_RNA) where: Base-Base interactions energy: -606.399 where: short stacking energy: -252.196 Base-Backbone interact. energy: 1.811 local terms energy: -276.681987 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -59.002 flat angles C4'-P-C4' energy: -58.113 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -75.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -987.457052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.457052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.257052 (E_RNA) where: Base-Base interactions energy: -576.939 where: short stacking energy: -235.840 Base-Backbone interact. energy: -1.320 local terms energy: -257.998320 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -970.978232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.978232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.578232 (E_RNA) where: Base-Base interactions energy: -576.100 where: short stacking energy: -239.509 Base-Backbone interact. energy: -0.365 local terms energy: -245.113312 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -923.369714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.369714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.969714 (E_RNA) where: Base-Base interactions energy: -517.310 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.356 local terms energy: -256.303215 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -920.040841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.040841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.640841 (E_RNA) where: Base-Base interactions energy: -516.912 where: short stacking energy: -219.328 Base-Backbone interact. energy: -0.075 local terms energy: -253.653957 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -900.854400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.854400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.254400 (E_RNA) where: Base-Base interactions energy: -541.070 where: short stacking energy: -205.456 Base-Backbone interact. energy: -1.197 local terms energy: -210.987290 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -800.827752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.827752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.227752 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -180.522 Base-Backbone interact. energy: -0.524 local terms energy: -209.885061 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -821.522889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.522889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.722889 (E_RNA) where: Base-Base interactions energy: -471.238 where: short stacking energy: -193.533 Base-Backbone interact. energy: -1.420 local terms energy: -203.064724 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -790.786435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.786435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.186435 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -166.712 Base-Backbone interact. energy: 0.957 local terms energy: -204.576612 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -57.900 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1034.545226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.545226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.145226 (E_RNA) where: Base-Base interactions energy: -604.409 where: short stacking energy: -257.943 Base-Backbone interact. energy: -1.079 local terms energy: -279.657916 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -44.840 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1038.664608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.664608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.264608 (E_RNA) where: Base-Base interactions energy: -627.542 where: short stacking energy: -243.273 Base-Backbone interact. energy: -1.247 local terms energy: -269.475617 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -70.921 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -970.929883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.929883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.329883 (E_RNA) where: Base-Base interactions energy: -562.206 where: short stacking energy: -232.309 Base-Backbone interact. energy: -0.662 local terms energy: -260.462328 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -61.999 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -965.893321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.893321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.293321 (E_RNA) where: Base-Base interactions energy: -550.255 where: short stacking energy: -231.160 Base-Backbone interact. energy: -0.632 local terms energy: -267.405635 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -936.796860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.796860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.596860 (E_RNA) where: Base-Base interactions energy: -555.438 where: short stacking energy: -243.671 Base-Backbone interact. energy: -1.347 local terms energy: -237.812432 where: bonds (distance) C4'-P energy: -51.316 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: -142.200 (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: 92 Temperature: 1.150000 Total energy: -913.789278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.789278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.989278 (E_RNA) where: Base-Base interactions energy: -523.288 where: short stacking energy: -220.364 Base-Backbone interact. energy: -1.966 local terms energy: -242.735335 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -902.486013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.486013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.286013 (E_RNA) where: Base-Base interactions energy: -526.900 where: short stacking energy: -205.948 Base-Backbone interact. energy: -1.259 local terms energy: -232.126749 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -792.225183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.225183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.225183 (E_RNA) where: Base-Base interactions energy: -454.004 where: short stacking energy: -167.311 Base-Backbone interact. energy: -1.185 local terms energy: -202.036099 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -778.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.143234 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -172.624 Base-Backbone interact. energy: 3.499 local terms energy: -205.616450 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -772.921191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.921191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.321191 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -158.637 Base-Backbone interact. energy: -2.040 local terms energy: -206.659074 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1059.469997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.269997 (E_RNA) where: Base-Base interactions energy: -619.147 where: short stacking energy: -277.328 Base-Backbone interact. energy: -0.330 local terms energy: -288.792987 where: bonds (distance) C4'-P energy: -60.649 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1043.336918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.336918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.936918 (E_RNA) where: Base-Base interactions energy: -610.411 where: short stacking energy: -241.061 Base-Backbone interact. energy: -3.432 local terms energy: -289.093814 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -974.484566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.084566 (E_RNA) where: Base-Base interactions energy: -568.925 where: short stacking energy: -234.699 Base-Backbone interact. energy: -2.319 local terms energy: -253.840737 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -944.090199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.090199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.690199 (E_RNA) where: Base-Base interactions energy: -569.846 where: short stacking energy: -231.128 Base-Backbone interact. energy: -1.381 local terms energy: -223.462854 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -935.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.807640 (E_RNA) where: Base-Base interactions energy: -560.193 where: short stacking energy: -243.058 Base-Backbone interact. energy: 0.892 local terms energy: -232.507343 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -899.498560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.498560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.898560 (E_RNA) where: Base-Base interactions energy: -511.836 where: short stacking energy: -219.673 Base-Backbone interact. energy: -1.455 local terms energy: -238.607993 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -54.375 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -912.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.838503 (E_RNA) where: Base-Base interactions energy: -531.923 where: short stacking energy: -218.169 Base-Backbone interact. energy: -2.110 local terms energy: -230.805702 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -795.742307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.742307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.742307 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -164.651 Base-Backbone interact. energy: -1.718 local terms energy: -222.137283 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: -144.000 (S_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: 93 Temperature: 1.300000 Total energy: -766.536327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.336327 (E_RNA) where: Base-Base interactions energy: -436.517 where: short stacking energy: -177.190 Base-Backbone interact. energy: 0.207 local terms energy: -197.025917 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -778.954032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.954032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354032 (E_RNA) where: Base-Base interactions energy: -427.738 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.677 local terms energy: -202.938988 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1037.701254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.701254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.501254 (E_RNA) where: Base-Base interactions energy: -610.007 where: short stacking energy: -266.445 Base-Backbone interact. energy: -2.821 local terms energy: -273.673149 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -73.299 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1044.949604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.949604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.749604 (E_RNA) where: Base-Base interactions energy: -625.718 where: short stacking energy: -248.121 Base-Backbone interact. energy: -0.535 local terms energy: -276.496849 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -73.370 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -995.572551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.572551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.972551 (E_RNA) where: Base-Base interactions energy: -582.186 where: short stacking energy: -244.436 Base-Backbone interact. energy: -1.675 local terms energy: -264.111612 where: bonds (distance) C4'-P energy: -51.279 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -936.223679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.223679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.623679 (E_RNA) where: Base-Base interactions energy: -540.874 where: short stacking energy: -219.298 Base-Backbone interact. energy: -1.338 local terms energy: -246.411285 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -964.734149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.734149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.534149 (E_RNA) where: Base-Base interactions energy: -558.410 where: short stacking energy: -246.708 Base-Backbone interact. energy: -0.568 local terms energy: -254.556075 where: bonds (distance) C4'-P energy: -48.126 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -893.395104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.395104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.195104 (E_RNA) where: Base-Base interactions energy: -505.309 where: short stacking energy: -208.724 Base-Backbone interact. energy: 0.417 local terms energy: -237.303201 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -881.223069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.223069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.623069 (E_RNA) where: Base-Base interactions energy: -498.059 where: short stacking energy: -201.236 Base-Backbone interact. energy: -2.143 local terms energy: -233.421591 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -820.565972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.565972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.165972 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -202.283 Base-Backbone interact. energy: 0.425 local terms energy: -229.334391 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: -140.400 (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: 94 Temperature: 1.300000 Total energy: -784.979128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.979128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.379128 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -169.661 Base-Backbone interact. energy: 0.873 local terms energy: -223.899001 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -774.472595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.472595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.872595 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -172.430 Base-Backbone interact. energy: 9.440 local terms energy: -193.947342 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -39.390 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1052.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.593449 (E_RNA) where: Base-Base interactions energy: -623.255 where: short stacking energy: -251.198 Base-Backbone interact. energy: -0.828 local terms energy: -282.510467 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1049.929916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.929916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.729916 (E_RNA) where: Base-Base interactions energy: -632.443 where: short stacking energy: -246.851 Base-Backbone interact. energy: -1.967 local terms energy: -273.319739 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -989.114499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.114499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.914499 (E_RNA) where: Base-Base interactions energy: -570.227 where: short stacking energy: -245.699 Base-Backbone interact. energy: -1.370 local terms energy: -266.317402 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -74.992 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -990.044722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.044722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.444722 (E_RNA) where: Base-Base interactions energy: -576.219 where: short stacking energy: -234.056 Base-Backbone interact. energy: -0.473 local terms energy: -265.752441 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -948.055591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.855591 (E_RNA) where: Base-Base interactions energy: -549.626 where: short stacking energy: -238.968 Base-Backbone interact. energy: -0.570 local terms energy: -246.659680 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -880.774785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.774785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.574785 (E_RNA) where: Base-Base interactions energy: -502.479 where: short stacking energy: -197.252 Base-Backbone interact. energy: -0.559 local terms energy: -226.537084 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -861.778567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.778567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.378567 (E_RNA) where: Base-Base interactions energy: -489.713 where: short stacking energy: -215.201 Base-Backbone interact. energy: 0.058 local terms energy: -222.723405 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -52.680 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -829.743174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.743174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.943174 (E_RNA) where: Base-Base interactions energy: -476.618 where: short stacking energy: -210.555 Base-Backbone interact. energy: -0.877 local terms energy: -206.448140 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -55.597 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -791.125507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.125507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.125507 (E_RNA) where: Base-Base interactions energy: -436.067 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.035 local terms energy: -220.023435 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -796.536840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.536840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.536840 (E_RNA) where: Base-Base interactions energy: -464.962 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.936 local terms energy: -186.638309 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -1048.735105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.735105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.535105 (E_RNA) where: Base-Base interactions energy: -605.655 where: short stacking energy: -274.980 Base-Backbone interact. energy: -0.940 local terms energy: -290.939819 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -78.682 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1031.117139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.117139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.717139 (E_RNA) where: Base-Base interactions energy: -619.275 where: short stacking energy: -234.844 Base-Backbone interact. energy: -2.401 local terms energy: -269.041070 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -995.240026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.240026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.840026 (E_RNA) where: Base-Base interactions energy: -585.220 where: short stacking energy: -260.303 Base-Backbone interact. energy: -0.661 local terms energy: -259.958773 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -964.240988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.240988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.640988 (E_RNA) where: Base-Base interactions energy: -557.824 where: short stacking energy: -238.261 Base-Backbone interact. energy: 2.101 local terms energy: -260.918395 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -944.647079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.647079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.247079 (E_RNA) where: Base-Base interactions energy: -541.171 where: short stacking energy: -223.577 Base-Backbone interact. energy: -0.517 local terms energy: -253.558698 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -852.197589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.197589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.797589 (E_RNA) where: Base-Base interactions energy: -478.880 where: short stacking energy: -199.365 Base-Backbone interact. energy: -0.421 local terms energy: -223.497222 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -52.433 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -868.127608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.127608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.327608 (E_RNA) where: Base-Base interactions energy: -475.195 where: short stacking energy: -204.863 Base-Backbone interact. energy: -0.865 local terms energy: -246.267723 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.167 flat angles P-C4'-P energy: -43.601 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -862.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.142247 (E_RNA) where: Base-Base interactions energy: -502.941 where: short stacking energy: -189.990 Base-Backbone interact. energy: 3.851 local terms energy: -214.052240 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -54.482 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -784.648827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.648827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.648827 (E_RNA) where: Base-Base interactions energy: -450.876 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.672 local terms energy: -198.101379 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -788.707428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.707428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.107428 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -177.365 Base-Backbone interact. energy: -0.471 local terms energy: -195.962236 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1040.877825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.877825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.477825 (E_RNA) where: Base-Base interactions energy: -605.324 where: short stacking energy: -271.547 Base-Backbone interact. energy: -1.280 local terms energy: -284.873869 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -81.126 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1012.168566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.168566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.968566 (E_RNA) where: Base-Base interactions energy: -596.286 where: short stacking energy: -233.865 Base-Backbone interact. energy: -0.839 local terms energy: -272.844051 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -42.012 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -981.479880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.479880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.279880 (E_RNA) where: Base-Base interactions energy: -557.562 where: short stacking energy: -235.940 Base-Backbone interact. energy: 0.257 local terms energy: -272.974769 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -964.983342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.983342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.383342 (E_RNA) where: Base-Base interactions energy: -555.297 where: short stacking energy: -234.837 Base-Backbone interact. energy: -0.787 local terms energy: -261.299206 where: bonds (distance) C4'-P energy: -58.267 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -928.187469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.187469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.387469 (E_RNA) where: Base-Base interactions energy: -535.699 where: short stacking energy: -217.291 Base-Backbone interact. energy: 0.784 local terms energy: -247.472049 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -878.748923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.748923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.148923 (E_RNA) where: Base-Base interactions energy: -499.764 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.863 local terms energy: -230.522416 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -897.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.990654 (E_RNA) where: Base-Base interactions energy: -529.273 where: short stacking energy: -227.830 Base-Backbone interact. energy: -0.038 local terms energy: -220.679628 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -892.014736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.014736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.814736 (E_RNA) where: Base-Base interactions energy: -499.667 where: short stacking energy: -213.150 Base-Backbone interact. energy: 1.977 local terms energy: -243.125284 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -52.111 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -770.368652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.368652 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -174.943 Base-Backbone interact. energy: -1.197 local terms energy: -198.009605 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -788.737692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.737692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.737692 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -187.107 Base-Backbone interact. energy: -1.067 local terms energy: -200.173610 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1038.100841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.100841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.700841 (E_RNA) where: Base-Base interactions energy: -610.644 where: short stacking energy: -263.229 Base-Backbone interact. energy: -0.337 local terms energy: -277.720093 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1023.343053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.343053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.543053 (E_RNA) where: Base-Base interactions energy: -620.722 where: short stacking energy: -239.719 Base-Backbone interact. energy: -2.707 local terms energy: -263.114202 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -977.343478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.343478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.143478 (E_RNA) where: Base-Base interactions energy: -553.049 where: short stacking energy: -240.405 Base-Backbone interact. energy: 0.154 local terms energy: -273.248587 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -66.935 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -969.052068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.052068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.452068 (E_RNA) where: Base-Base interactions energy: -564.672 where: short stacking energy: -255.420 Base-Backbone interact. energy: 1.180 local terms energy: -257.960639 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -924.579327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.579327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.979327 (E_RNA) where: Base-Base interactions energy: -545.880 where: short stacking energy: -215.682 Base-Backbone interact. energy: -1.012 local terms energy: -230.087753 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -55.252 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -889.166708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.166708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.966708 (E_RNA) where: Base-Base interactions energy: -501.532 where: short stacking energy: -209.956 Base-Backbone interact. energy: -0.188 local terms energy: -236.246156 where: bonds (distance) C4'-P energy: -56.976 bonds (distance) P-C4' energy: -48.354 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -923.254972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.454972 (E_RNA) where: Base-Base interactions energy: -519.427 where: short stacking energy: -232.652 Base-Backbone interact. energy: -0.090 local terms energy: -257.937837 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -861.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.972788 (E_RNA) where: Base-Base interactions energy: -504.157 where: short stacking energy: -212.071 Base-Backbone interact. energy: -0.837 local terms energy: -213.978761 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -813.290863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.290863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.490863 (E_RNA) where: Base-Base interactions energy: -449.555 where: short stacking energy: -181.316 Base-Backbone interact. energy: -1.055 local terms energy: -216.881326 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -736.238126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.238126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.238126 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -166.884 Base-Backbone interact. energy: 1.025 local terms energy: -194.453156 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1044.188228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.188228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.988228 (E_RNA) where: Base-Base interactions energy: -613.248 where: short stacking energy: -276.381 Base-Backbone interact. energy: 0.080 local terms energy: -279.820486 where: bonds (distance) C4'-P energy: -51.852 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -79.059 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1024.129137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.129137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.129137 (E_RNA) where: Base-Base interactions energy: -608.260 where: short stacking energy: -251.886 Base-Backbone interact. energy: -0.832 local terms energy: -271.037041 where: bonds (distance) C4'-P energy: -56.562 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1011.716300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.716300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.116300 (E_RNA) where: Base-Base interactions energy: -588.042 where: short stacking energy: -266.274 Base-Backbone interact. energy: -2.192 local terms energy: -273.881591 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -58.477 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -78.644 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -993.242823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.242823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.042823 (E_RNA) where: Base-Base interactions energy: -561.109 where: short stacking energy: -227.187 Base-Backbone interact. energy: 0.369 local terms energy: -281.302491 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -65.052 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -929.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.180763 (E_RNA) where: Base-Base interactions energy: -525.338 where: short stacking energy: -215.027 Base-Backbone interact. energy: -2.187 local terms energy: -252.656611 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -883.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.815579 (E_RNA) where: Base-Base interactions energy: -500.863 where: short stacking energy: -204.918 Base-Backbone interact. energy: -0.811 local terms energy: -232.141995 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -55.133 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -838.972052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.972052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.772052 (E_RNA) where: Base-Base interactions energy: -468.066 where: short stacking energy: -178.785 Base-Backbone interact. energy: -1.071 local terms energy: -218.634776 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -53.567 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -846.043608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.043608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.043608 (E_RNA) where: Base-Base interactions energy: -503.842 where: short stacking energy: -210.616 Base-Backbone interact. energy: 1.514 local terms energy: -199.715972 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -53.306 Dist. restrs. and SS energy: -144.000 (S_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: 99 Temperature: 1.300000 Total energy: -818.355700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.355700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.955700 (E_RNA) where: Base-Base interactions energy: -474.678 where: short stacking energy: -186.722 Base-Backbone interact. energy: 0.616 local terms energy: -194.893239 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -751.617232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.617232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.817232 (E_RNA) where: Base-Base interactions energy: -400.627 where: short stacking energy: -155.507 Base-Backbone interact. energy: -1.605 local terms energy: -212.585436 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1040.339946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.339946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.739946 (E_RNA) where: Base-Base interactions energy: -616.337 where: short stacking energy: -267.346 Base-Backbone interact. energy: -0.445 local terms energy: -275.957676 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1008.130346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.130346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.530346 (E_RNA) where: Base-Base interactions energy: -611.285 where: short stacking energy: -246.862 Base-Backbone interact. energy: -0.132 local terms energy: -258.112666 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -999.262118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.262118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.862118 (E_RNA) where: Base-Base interactions energy: -567.474 where: short stacking energy: -249.318 Base-Backbone interact. energy: -1.238 local terms energy: -281.150072 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -977.092960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.092960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.692960 (E_RNA) where: Base-Base interactions energy: -578.047 where: short stacking energy: -242.662 Base-Backbone interact. energy: -2.193 local terms energy: -247.452538 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -926.223024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.223024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.423024 (E_RNA) where: Base-Base interactions energy: -519.310 where: short stacking energy: -230.051 Base-Backbone interact. energy: -0.194 local terms energy: -260.919585 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -878.749083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.749083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.349083 (E_RNA) where: Base-Base interactions energy: -497.834 where: short stacking energy: -176.214 Base-Backbone interact. energy: -0.801 local terms energy: -230.714383 where: bonds (distance) C4'-P energy: -55.613 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -862.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656277 (E_RNA) where: Base-Base interactions energy: -470.203 where: short stacking energy: -198.885 Base-Backbone interact. energy: -0.511 local terms energy: -241.942537 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -839.576114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.576114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.776114 (E_RNA) where: Base-Base interactions energy: -471.942 where: short stacking energy: -173.283 Base-Backbone interact. energy: 0.179 local terms energy: -222.012639 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -827.259883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.259883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.259883 (E_RNA) where: Base-Base interactions energy: -472.047 where: short stacking energy: -194.664 Base-Backbone interact. energy: -0.309 local terms energy: -210.904107 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -718.621012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.621012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821012 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -139.669 Base-Backbone interact. energy: 1.991 local terms energy: -205.415945 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1053.596475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.596475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.396475 (E_RNA) where: Base-Base interactions energy: -620.645 where: short stacking energy: -263.170 Base-Backbone interact. energy: -0.119 local terms energy: -281.632857 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -76.143 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1032.493505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.493505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.293505 (E_RNA) where: Base-Base interactions energy: -614.613 where: short stacking energy: -234.290 Base-Backbone interact. energy: -1.756 local terms energy: -273.924473 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -999.322767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.322767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.922767 (E_RNA) where: Base-Base interactions energy: -580.338 where: short stacking energy: -251.027 Base-Backbone interact. energy: -0.056 local terms energy: -269.529191 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -936.417840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.417840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.217840 (E_RNA) where: Base-Base interactions energy: -547.684 where: short stacking energy: -214.210 Base-Backbone interact. energy: 3.269 local terms energy: -240.802123 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -900.677846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.677846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.877846 (E_RNA) where: Base-Base interactions energy: -508.021 where: short stacking energy: -207.250 Base-Backbone interact. energy: 1.281 local terms energy: -248.138370 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -901.641928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.641928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.441928 (E_RNA) where: Base-Base interactions energy: -519.487 where: short stacking energy: -219.710 Base-Backbone interact. energy: -0.888 local terms energy: -239.067465 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: -142.200 (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: 101 Temperature: 1.200000 Total energy: -852.546761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.546761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.746761 (E_RNA) where: Base-Base interactions energy: -469.485 where: short stacking energy: -177.991 Base-Backbone interact. energy: 0.580 local terms energy: -237.841670 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -844.958567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.958567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.358567 (E_RNA) where: Base-Base interactions energy: -486.363 where: short stacking energy: -190.138 Base-Backbone interact. energy: -2.072 local terms energy: -208.923122 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -814.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.283657 (E_RNA) where: Base-Base interactions energy: -458.505 where: short stacking energy: -177.615 Base-Backbone interact. energy: -1.053 local terms energy: -205.726222 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -760.830133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.830133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.030133 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -163.605 Base-Backbone interact. energy: -1.070 local terms energy: -201.317084 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1067.549122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.549122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.349122 (E_RNA) where: Base-Base interactions energy: -645.030 where: short stacking energy: -260.393 Base-Backbone interact. energy: -2.513 local terms energy: -277.806092 where: bonds (distance) C4'-P energy: -54.940 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -59.290 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1037.900355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.900355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.700355 (E_RNA) where: Base-Base interactions energy: -586.853 where: short stacking energy: -254.593 Base-Backbone interact. energy: -0.930 local terms energy: -298.918048 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -67.208 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -84.725 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -983.639681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.639681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.839681 (E_RNA) where: Base-Base interactions energy: -571.302 where: short stacking energy: -256.651 Base-Backbone interact. energy: -2.762 local terms energy: -263.775160 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -961.079554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.079554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.479554 (E_RNA) where: Base-Base interactions energy: -558.544 where: short stacking energy: -247.691 Base-Backbone interact. energy: 1.124 local terms energy: -256.059627 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -922.896579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.896579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.296579 (E_RNA) where: Base-Base interactions energy: -541.149 where: short stacking energy: -213.284 Base-Backbone interact. energy: -1.207 local terms energy: -232.940703 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -896.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.160767 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -203.111 Base-Backbone interact. energy: -0.566 local terms energy: -250.976742 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -850.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010396 (E_RNA) where: Base-Base interactions energy: -471.273 where: short stacking energy: -193.021 Base-Backbone interact. energy: -1.021 local terms energy: -228.716296 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -52.255 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -53.973 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -837.021647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.021647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.821647 (E_RNA) where: Base-Base interactions energy: -459.191 where: short stacking energy: -172.007 Base-Backbone interact. energy: -0.991 local terms energy: -225.639486 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -832.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.212906 (E_RNA) where: Base-Base interactions energy: -467.784 where: short stacking energy: -175.889 Base-Backbone interact. energy: -1.553 local terms energy: -213.875423 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -736.604243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.604243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.804243 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.653 local terms energy: -182.907869 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1042.609752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.609752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.609752 (E_RNA) where: Base-Base interactions energy: -623.677 where: short stacking energy: -260.478 Base-Backbone interact. energy: -1.228 local terms energy: -273.705056 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -76.111 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1019.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.201881 (E_RNA) where: Base-Base interactions energy: -586.459 where: short stacking energy: -250.297 Base-Backbone interact. energy: -0.463 local terms energy: -286.279506 where: bonds (distance) C4'-P energy: -59.573 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -78.685 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -982.056499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.056499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.656499 (E_RNA) where: Base-Base interactions energy: -567.691 where: short stacking energy: -233.780 Base-Backbone interact. energy: -0.865 local terms energy: -264.100332 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -57.195 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1000.045686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.045686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.845686 (E_RNA) where: Base-Base interactions energy: -583.282 where: short stacking energy: -242.165 Base-Backbone interact. energy: -0.571 local terms energy: -264.993063 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -54.675 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -905.507933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.507933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.307933 (E_RNA) where: Base-Base interactions energy: -503.957 where: short stacking energy: -207.442 Base-Backbone interact. energy: -0.796 local terms energy: -249.554782 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -64.491 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -908.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.810931 (E_RNA) where: Base-Base interactions energy: -521.780 where: short stacking energy: -225.822 Base-Backbone interact. energy: 0.082 local terms energy: -239.112262 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -857.753261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.753261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.553261 (E_RNA) where: Base-Base interactions energy: -470.718 where: short stacking energy: -195.574 Base-Backbone interact. energy: 0.037 local terms energy: -235.872870 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -857.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.303104 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -196.230 Base-Backbone interact. energy: 0.418 local terms energy: -213.989404 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -822.274679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.274679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.474679 (E_RNA) where: Base-Base interactions energy: -475.035 where: short stacking energy: -184.339 Base-Backbone interact. energy: -1.777 local terms energy: -199.663073 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -732.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749162 (E_RNA) where: Base-Base interactions energy: -402.633 where: short stacking energy: -157.883 Base-Backbone interact. energy: 0.256 local terms energy: -198.372355 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1039.980240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.980240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.580240 (E_RNA) where: Base-Base interactions energy: -611.772 where: short stacking energy: -272.902 Base-Backbone interact. energy: -0.245 local terms energy: -278.562985 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1051.866507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.866507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.466507 (E_RNA) where: Base-Base interactions energy: -629.198 where: short stacking energy: -271.444 Base-Backbone interact. energy: 0.268 local terms energy: -282.536477 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -995.732182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.732182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.532182 (E_RNA) where: Base-Base interactions energy: -568.925 where: short stacking energy: -244.848 Base-Backbone interact. energy: 2.080 local terms energy: -277.687513 where: bonds (distance) C4'-P energy: -44.990 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -54.495 flat angles P-C4'-P energy: -44.942 tors. eta vs tors. theta energy: -72.290 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -967.608831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.608831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.208831 (E_RNA) where: Base-Base interactions energy: -555.554 where: short stacking energy: -232.759 Base-Backbone interact. energy: -1.809 local terms energy: -260.845480 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -906.023767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.023767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.423767 (E_RNA) where: Base-Base interactions energy: -530.395 where: short stacking energy: -209.208 Base-Backbone interact. energy: -1.457 local terms energy: -226.572431 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -881.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.693776 (E_RNA) where: Base-Base interactions energy: -507.485 where: short stacking energy: -202.194 Base-Backbone interact. energy: 3.235 local terms energy: -229.443667 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -874.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.018473 (E_RNA) where: Base-Base interactions energy: -496.978 where: short stacking energy: -196.736 Base-Backbone interact. energy: -0.534 local terms energy: -229.506007 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -843.011224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.011224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.611224 (E_RNA) where: Base-Base interactions energy: -491.701 where: short stacking energy: -209.692 Base-Backbone interact. energy: 0.199 local terms energy: -202.109273 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -55.503 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -773.815824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.815824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.015824 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -175.448 Base-Backbone interact. energy: -0.712 local terms energy: -213.095711 where: bonds (distance) C4'-P energy: -55.204 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -745.562732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.562732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562732 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -158.923 Base-Backbone interact. energy: -2.071 local terms energy: -204.339499 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1050.494905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.494905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.094905 (E_RNA) where: Base-Base interactions energy: -610.607 where: short stacking energy: -255.784 Base-Backbone interact. energy: -0.115 local terms energy: -290.373039 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -74.250 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1047.812465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.812465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.412465 (E_RNA) where: Base-Base interactions energy: -634.973 where: short stacking energy: -268.175 Base-Backbone interact. energy: -0.801 local terms energy: -271.639044 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -40.741 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1005.563836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.563836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.363836 (E_RNA) where: Base-Base interactions energy: -576.071 where: short stacking energy: -237.829 Base-Backbone interact. energy: -1.509 local terms energy: -276.783756 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -969.437549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.437549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.837549 (E_RNA) where: Base-Base interactions energy: -561.143 where: short stacking energy: -240.213 Base-Backbone interact. energy: -1.626 local terms energy: -259.068171 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -59.408 flat angles C4'-P-C4' energy: -61.406 flat angles P-C4'-P energy: -39.643 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -905.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.398245 (E_RNA) where: Base-Base interactions energy: -500.463 where: short stacking energy: -202.908 Base-Backbone interact. energy: -0.665 local terms energy: -258.270661 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -906.877432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.877432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.077432 (E_RNA) where: Base-Base interactions energy: -509.920 where: short stacking energy: -211.656 Base-Backbone interact. energy: -1.102 local terms energy: -250.054879 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -817.447181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.447181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.047181 (E_RNA) where: Base-Base interactions energy: -456.241 where: short stacking energy: -181.249 Base-Backbone interact. energy: 0.051 local terms energy: -211.856865 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -870.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.983482 (E_RNA) where: Base-Base interactions energy: -496.903 where: short stacking energy: -210.041 Base-Backbone interact. energy: 0.398 local terms energy: -222.478608 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -837.588864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.588864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.388864 (E_RNA) where: Base-Base interactions energy: -478.997 where: short stacking energy: -183.555 Base-Backbone interact. energy: -2.864 local terms energy: -204.527662 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -48.458 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -722.213951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.213951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213951 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -152.205 Base-Backbone interact. energy: 0.803 local terms energy: -169.934147 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1053.517556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.517556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.517556 (E_RNA) where: Base-Base interactions energy: -636.872 where: short stacking energy: -262.446 Base-Backbone interact. energy: -0.994 local terms energy: -271.651007 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1053.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.566668 (E_RNA) where: Base-Base interactions energy: -620.908 where: short stacking energy: -262.796 Base-Backbone interact. energy: -0.836 local terms energy: -291.823276 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -975.420843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.420843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.020843 (E_RNA) where: Base-Base interactions energy: -548.999 where: short stacking energy: -230.474 Base-Backbone interact. energy: -1.253 local terms energy: -275.768640 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -58.252 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -64.518 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -981.957047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.957047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.157047 (E_RNA) where: Base-Base interactions energy: -575.415 where: short stacking energy: -252.535 Base-Backbone interact. energy: -2.314 local terms energy: -258.427879 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -955.710816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.710816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.510816 (E_RNA) where: Base-Base interactions energy: -547.992 where: short stacking energy: -233.414 Base-Backbone interact. energy: -0.687 local terms energy: -255.831954 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -60.319 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -62.372 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -889.123298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.123298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.323298 (E_RNA) where: Base-Base interactions energy: -510.260 where: short stacking energy: -204.773 Base-Backbone interact. energy: -1.423 local terms energy: -231.640303 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -43.012 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -54.399 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -859.415126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.415126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.015126 (E_RNA) where: Base-Base interactions energy: -486.372 where: short stacking energy: -193.110 Base-Backbone interact. energy: -0.468 local terms energy: -223.175774 where: bonds (distance) C4'-P energy: -49.323 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -860.517552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.517552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.117552 (E_RNA) where: Base-Base interactions energy: -505.358 where: short stacking energy: -186.651 Base-Backbone interact. energy: 0.543 local terms energy: -206.302311 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -854.004257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.804257 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -223.164 Base-Backbone interact. energy: -0.380 local terms energy: -214.493145 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -706.014514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.214514 (E_RNA) where: Base-Base interactions energy: -390.551 where: short stacking energy: -147.871 Base-Backbone interact. energy: 0.750 local terms energy: -179.413346 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1056.168255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.168255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.768255 (E_RNA) where: Base-Base interactions energy: -648.595 where: short stacking energy: -258.283 Base-Backbone interact. energy: 2.189 local terms energy: -269.362265 where: bonds (distance) C4'-P energy: -50.174 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -70.335 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1033.103022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.103022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.303022 (E_RNA) where: Base-Base interactions energy: -607.564 where: short stacking energy: -258.589 Base-Backbone interact. energy: -0.561 local terms energy: -279.177996 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -993.372619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.372619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.172619 (E_RNA) where: Base-Base interactions energy: -570.760 where: short stacking energy: -245.196 Base-Backbone interact. energy: -0.274 local terms energy: -280.138462 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -982.655824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.655824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.055824 (E_RNA) where: Base-Base interactions energy: -566.182 where: short stacking energy: -236.396 Base-Backbone interact. energy: 1.210 local terms energy: -270.084321 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -36.071 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -933.881114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.881114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.281114 (E_RNA) where: Base-Base interactions energy: -550.002 where: short stacking energy: -220.344 Base-Backbone interact. energy: -0.667 local terms energy: -235.612251 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -876.949373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.949373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.149373 (E_RNA) where: Base-Base interactions energy: -514.419 where: short stacking energy: -217.982 Base-Backbone interact. energy: -1.657 local terms energy: -215.072938 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -863.424717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.424717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.624717 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.407 local terms energy: -228.227324 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -853.354459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.354459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.954459 (E_RNA) where: Base-Base interactions energy: -495.257 where: short stacking energy: -196.138 Base-Backbone interact. energy: -2.383 local terms energy: -206.314642 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -53.028 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -850.680718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.680718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.280718 (E_RNA) where: Base-Base interactions energy: -487.618 where: short stacking energy: -186.806 Base-Backbone interact. energy: -0.864 local terms energy: -221.798520 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -691.069987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.069987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069987 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -154.478 Base-Backbone interact. energy: 1.090 local terms energy: -184.469720 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1053.271593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.271593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.071593 (E_RNA) where: Base-Base interactions energy: -631.702 where: short stacking energy: -268.287 Base-Backbone interact. energy: -0.483 local terms energy: -269.886099 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -52.880 flat angles P-C4'-P energy: -40.436 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1040.093748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.093748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.093748 (E_RNA) where: Base-Base interactions energy: -622.351 where: short stacking energy: -266.261 Base-Backbone interact. energy: 0.108 local terms energy: -273.850598 where: bonds (distance) C4'-P energy: -56.041 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -998.148188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.148188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.748188 (E_RNA) where: Base-Base interactions energy: -585.218 where: short stacking energy: -238.764 Base-Backbone interact. energy: -2.381 local terms energy: -261.149903 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -976.619607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.619607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.219607 (E_RNA) where: Base-Base interactions energy: -560.875 where: short stacking energy: -245.431 Base-Backbone interact. energy: -1.104 local terms energy: -265.240842 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -947.814680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.814680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.214680 (E_RNA) where: Base-Base interactions energy: -559.413 where: short stacking energy: -235.922 Base-Backbone interact. energy: -0.974 local terms energy: -239.828230 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -898.421802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.421802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.221802 (E_RNA) where: Base-Base interactions energy: -497.046 where: short stacking energy: -202.530 Base-Backbone interact. energy: -1.574 local terms energy: -248.601885 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -52.009 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -908.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.584521 (E_RNA) where: Base-Base interactions energy: -522.673 where: short stacking energy: -207.881 Base-Backbone interact. energy: -0.519 local terms energy: -236.392606 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -855.501765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.501765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.301765 (E_RNA) where: Base-Base interactions energy: -483.956 where: short stacking energy: -188.533 Base-Backbone interact. energy: -1.959 local terms energy: -218.386698 where: bonds (distance) C4'-P energy: -44.518 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -54.810 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -851.406335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.406335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.406335 (E_RNA) where: Base-Base interactions energy: -480.488 where: short stacking energy: -194.933 Base-Backbone interact. energy: 1.161 local terms energy: -228.079372 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -702.365990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.365990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165990 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -141.490 Base-Backbone interact. energy: 0.232 local terms energy: -201.038438 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1043.587548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.587548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.387548 (E_RNA) where: Base-Base interactions energy: -615.144 where: short stacking energy: -271.088 Base-Backbone interact. energy: -1.959 local terms energy: -275.284932 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -59.198 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -76.667 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1013.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.924524 (E_RNA) where: Base-Base interactions energy: -614.844 where: short stacking energy: -249.738 Base-Backbone interact. energy: -1.700 local terms energy: -256.380202 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -991.495885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.895885 (E_RNA) where: Base-Base interactions energy: -587.017 where: short stacking energy: -248.402 Base-Backbone interact. energy: -0.357 local terms energy: -256.521752 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -954.614832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.614832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.014832 (E_RNA) where: Base-Base interactions energy: -536.362 where: short stacking energy: -221.194 Base-Backbone interact. energy: -1.580 local terms energy: -269.072238 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -65.349 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -950.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.306504 (E_RNA) where: Base-Base interactions energy: -533.384 where: short stacking energy: -218.550 Base-Backbone interact. energy: -0.817 local terms energy: -269.106324 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -923.996772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.996772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.396772 (E_RNA) where: Base-Base interactions energy: -538.699 where: short stacking energy: -220.442 Base-Backbone interact. energy: -1.378 local terms energy: -236.319958 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -874.109442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.109442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.709442 (E_RNA) where: Base-Base interactions energy: -489.765 where: short stacking energy: -195.468 Base-Backbone interact. energy: -0.158 local terms energy: -234.786654 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -853.766569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.766569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.366569 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -200.298 Base-Backbone interact. energy: -0.808 local terms energy: -206.527635 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -826.595914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.595914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.195914 (E_RNA) where: Base-Base interactions energy: -467.302 where: short stacking energy: -187.756 Base-Backbone interact. energy: -1.138 local terms energy: -208.756144 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -725.060881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.060881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060881 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -151.927 Base-Backbone interact. energy: 6.539 local terms energy: -217.884713 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1053.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.763945 (E_RNA) where: Base-Base interactions energy: -621.141 where: short stacking energy: -279.271 Base-Backbone interact. energy: 1.340 local terms energy: -285.963040 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -80.970 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1024.674378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.674378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.674378 (E_RNA) where: Base-Base interactions energy: -603.446 where: short stacking energy: -253.942 Base-Backbone interact. energy: -1.471 local terms energy: -275.757473 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1008.520756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.520756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.520756 (E_RNA) where: Base-Base interactions energy: -589.881 where: short stacking energy: -227.017 Base-Backbone interact. energy: -1.246 local terms energy: -273.394324 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -50.978 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -69.526 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.050000 Total energy: -963.289640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.289640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.889640 (E_RNA) where: Base-Base interactions energy: -547.140 where: short stacking energy: -241.389 Base-Backbone interact. energy: -1.034 local terms energy: -265.715478 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -76.479 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -939.791936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.791936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.391936 (E_RNA) where: Base-Base interactions energy: -550.636 where: short stacking energy: -199.211 Base-Backbone interact. energy: 0.402 local terms energy: -240.157215 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -905.481422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.481422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.281422 (E_RNA) where: Base-Base interactions energy: -513.748 where: short stacking energy: -217.681 Base-Backbone interact. energy: 0.016 local terms energy: -249.549814 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -142.200 (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: 110 Temperature: 1.200000 Total energy: -895.660804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.660804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.860804 (E_RNA) where: Base-Base interactions energy: -521.862 where: short stacking energy: -202.835 Base-Backbone interact. energy: 2.368 local terms energy: -230.366532 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -843.081283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.081283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.081283 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -201.725 Base-Backbone interact. energy: 1.445 local terms energy: -220.310101 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: -144.000 (S_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: 110 Temperature: 1.300000 Total energy: -814.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.587230 (E_RNA) where: Base-Base interactions energy: -464.170 where: short stacking energy: -188.983 Base-Backbone interact. energy: 0.930 local terms energy: -207.347308 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -694.684633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.684633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.884633 (E_RNA) where: Base-Base interactions energy: -386.331 where: short stacking energy: -150.062 Base-Backbone interact. energy: 3.376 local terms energy: -183.928928 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1055.535871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.535871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.335871 (E_RNA) where: Base-Base interactions energy: -615.433 where: short stacking energy: -276.877 Base-Backbone interact. energy: -1.933 local terms energy: -286.969665 where: bonds (distance) C4'-P energy: -53.823 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -82.443 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1012.890448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.890448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.490448 (E_RNA) where: Base-Base interactions energy: -582.073 where: short stacking energy: -246.181 Base-Backbone interact. energy: 1.689 local terms energy: -283.106642 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -58.033 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -987.418472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.418472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.218472 (E_RNA) where: Base-Base interactions energy: -589.224 where: short stacking energy: -232.115 Base-Backbone interact. energy: -0.135 local terms energy: -255.859507 where: bonds (distance) C4'-P energy: -52.430 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -66.949 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -954.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.672968 (E_RNA) where: Base-Base interactions energy: -551.082 where: short stacking energy: -230.339 Base-Backbone interact. energy: -1.119 local terms energy: -251.472057 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -959.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.393086 (E_RNA) where: Base-Base interactions energy: -564.160 where: short stacking energy: -249.294 Base-Backbone interact. energy: -2.055 local terms energy: -244.177258 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -876.580931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.580931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.980931 (E_RNA) where: Base-Base interactions energy: -502.127 where: short stacking energy: -217.159 Base-Backbone interact. energy: -0.284 local terms energy: -226.569869 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -44.967 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -883.920615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.920615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.120615 (E_RNA) where: Base-Base interactions energy: -510.780 where: short stacking energy: -194.118 Base-Backbone interact. energy: -1.023 local terms energy: -226.317445 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -59.359 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -851.951939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.951939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.551939 (E_RNA) where: Base-Base interactions energy: -492.841 where: short stacking energy: -189.910 Base-Backbone interact. energy: 0.602 local terms energy: -210.312994 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -816.139371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.139371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.539371 (E_RNA) where: Base-Base interactions energy: -459.470 where: short stacking energy: -183.122 Base-Backbone interact. energy: 0.931 local terms energy: -210.000346 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -713.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152240 (E_RNA) where: Base-Base interactions energy: -380.269 where: short stacking energy: -148.568 Base-Backbone interact. energy: -3.445 local terms energy: -205.438229 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -32.659 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1048.070534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.070534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.870534 (E_RNA) where: Base-Base interactions energy: -603.289 where: short stacking energy: -264.221 Base-Backbone interact. energy: 0.101 local terms energy: -293.682738 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1011.511050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.511050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.111050 (E_RNA) where: Base-Base interactions energy: -582.311 where: short stacking energy: -248.464 Base-Backbone interact. energy: -0.647 local terms energy: -279.153662 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -987.992585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.992585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.592585 (E_RNA) where: Base-Base interactions energy: -565.756 where: short stacking energy: -242.090 Base-Backbone interact. energy: -1.275 local terms energy: -271.560922 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -71.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -983.150349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.150349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.950349 (E_RNA) where: Base-Base interactions energy: -575.231 where: short stacking energy: -233.807 Base-Backbone interact. energy: -0.909 local terms energy: -264.810612 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -70.135 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -926.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.687691 (E_RNA) where: Base-Base interactions energy: -551.670 where: short stacking energy: -233.471 Base-Backbone interact. energy: -1.679 local terms energy: -222.338445 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -896.559750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.559750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.759750 (E_RNA) where: Base-Base interactions energy: -513.587 where: short stacking energy: -223.813 Base-Backbone interact. energy: 0.150 local terms energy: -237.322731 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -867.281547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.281547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.681547 (E_RNA) where: Base-Base interactions energy: -493.973 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.196 local terms energy: -225.512006 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -860.686668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.686668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.486668 (E_RNA) where: Base-Base interactions energy: -482.051 where: short stacking energy: -189.511 Base-Backbone interact. energy: -1.132 local terms energy: -226.303736 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -836.188856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.188856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.588856 (E_RNA) where: Base-Base interactions energy: -478.616 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.453 local terms energy: -209.519867 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -697.313911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.313911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113911 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -138.912 Base-Backbone interact. energy: 2.145 local terms energy: -185.186383 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -41.766 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1050.438792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.038792 (E_RNA) where: Base-Base interactions energy: -626.055 where: short stacking energy: -270.759 Base-Backbone interact. energy: 0.651 local terms energy: -275.635077 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -79.462 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1017.629754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.629754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.229754 (E_RNA) where: Base-Base interactions energy: -581.595 where: short stacking energy: -248.142 Base-Backbone interact. energy: -0.132 local terms energy: -286.502413 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -73.284 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -995.492401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.492401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.892401 (E_RNA) where: Base-Base interactions energy: -578.331 where: short stacking energy: -240.648 Base-Backbone interact. energy: -1.115 local terms energy: -268.446759 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -70.332 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -959.312347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.312347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.912347 (E_RNA) where: Base-Base interactions energy: -567.368 where: short stacking energy: -233.439 Base-Backbone interact. energy: -1.766 local terms energy: -249.778698 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -897.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.987657 (E_RNA) where: Base-Base interactions energy: -516.488 where: short stacking energy: -225.253 Base-Backbone interact. energy: -2.237 local terms energy: -231.263164 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -913.466891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.466891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.066891 (E_RNA) where: Base-Base interactions energy: -512.811 where: short stacking energy: -216.091 Base-Backbone interact. energy: -1.903 local terms energy: -249.352700 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -61.819 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -851.701427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.701427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.301427 (E_RNA) where: Base-Base interactions energy: -470.890 where: short stacking energy: -186.994 Base-Backbone interact. energy: -0.491 local terms energy: -230.920310 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -820.123169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.123169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.723169 (E_RNA) where: Base-Base interactions energy: -461.917 where: short stacking energy: -189.668 Base-Backbone interact. energy: 2.587 local terms energy: -211.393980 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -831.647902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.647902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.247902 (E_RNA) where: Base-Base interactions energy: -472.229 where: short stacking energy: -196.223 Base-Backbone interact. energy: -1.593 local terms energy: -208.425956 where: bonds (distance) C4'-P energy: -43.063 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -713.986878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.986878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586878 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -164.240 Base-Backbone interact. energy: 1.900 local terms energy: -189.397992 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1059.610080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.610080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.410080 (E_RNA) where: Base-Base interactions energy: -618.804 where: short stacking energy: -264.890 Base-Backbone interact. energy: -1.652 local terms energy: -287.954723 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -57.796 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1009.070211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.070211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.470211 (E_RNA) where: Base-Base interactions energy: -583.021 where: short stacking energy: -253.050 Base-Backbone interact. energy: -1.388 local terms energy: -277.061069 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -56.440 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -980.459392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.459392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.259392 (E_RNA) where: Base-Base interactions energy: -571.352 where: short stacking energy: -222.907 Base-Backbone interact. energy: 1.312 local terms energy: -259.219627 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -976.452084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.452084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.052084 (E_RNA) where: Base-Base interactions energy: -566.407 where: short stacking energy: -242.387 Base-Backbone interact. energy: 0.987 local terms energy: -270.632157 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -46.755 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -935.351002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.351002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.951002 (E_RNA) where: Base-Base interactions energy: -525.589 where: short stacking energy: -216.478 Base-Backbone interact. energy: -0.635 local terms energy: -259.727178 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -57.849 flat angles P-C4'-P energy: -43.232 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -901.923106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.923106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.323106 (E_RNA) where: Base-Base interactions energy: -508.561 where: short stacking energy: -213.214 Base-Backbone interact. energy: 1.736 local terms energy: -247.498503 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -880.379019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.379019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.179019 (E_RNA) where: Base-Base interactions energy: -487.198 where: short stacking energy: -200.502 Base-Backbone interact. energy: -1.002 local terms energy: -240.978717 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -59.629 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -846.441983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.441983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.041983 (E_RNA) where: Base-Base interactions energy: -464.214 where: short stacking energy: -183.421 Base-Backbone interact. energy: -0.858 local terms energy: -231.969823 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -803.973184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.973184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.573184 (E_RNA) where: Base-Base interactions energy: -459.456 where: short stacking energy: -177.273 Base-Backbone interact. energy: 2.331 local terms energy: -197.447614 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -689.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612772 (E_RNA) where: Base-Base interactions energy: -385.380 where: short stacking energy: -151.250 Base-Backbone interact. energy: 1.004 local terms energy: -186.236769 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1052.965980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.965980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.365980 (E_RNA) where: Base-Base interactions energy: -609.133 where: short stacking energy: -260.305 Base-Backbone interact. energy: -0.982 local terms energy: -295.250945 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1016.133019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.133019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.733019 (E_RNA) where: Base-Base interactions energy: -584.262 where: short stacking energy: -262.034 Base-Backbone interact. energy: -1.080 local terms energy: -281.391337 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -998.137182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.137182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.737182 (E_RNA) where: Base-Base interactions energy: -589.711 where: short stacking energy: -245.249 Base-Backbone interact. energy: -0.897 local terms energy: -258.129258 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -970.644139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.644139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.444139 (E_RNA) where: Base-Base interactions energy: -570.317 where: short stacking energy: -221.260 Base-Backbone interact. energy: -1.015 local terms energy: -257.111792 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -918.601175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.601175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.401175 (E_RNA) where: Base-Base interactions energy: -527.117 where: short stacking energy: -199.588 Base-Backbone interact. energy: 3.619 local terms energy: -243.903028 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -872.863059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.863059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.663059 (E_RNA) where: Base-Base interactions energy: -496.606 where: short stacking energy: -207.667 Base-Backbone interact. energy: -0.827 local terms energy: -224.230017 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -54.916 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -856.293097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.293097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.693097 (E_RNA) where: Base-Base interactions energy: -469.710 where: short stacking energy: -197.662 Base-Backbone interact. energy: 0.164 local terms energy: -239.147246 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -827.365223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.365223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.965223 (E_RNA) where: Base-Base interactions energy: -463.303 where: short stacking energy: -192.541 Base-Backbone interact. energy: -0.374 local terms energy: -214.287750 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -791.669932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.669932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.469932 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -169.931 Base-Backbone interact. energy: -2.033 local terms energy: -214.109173 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -698.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068299 (E_RNA) where: Base-Base interactions energy: -372.601 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.969 local terms energy: -204.498250 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1067.420830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.420830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.220830 (E_RNA) where: Base-Base interactions energy: -630.114 where: short stacking energy: -275.753 Base-Backbone interact. energy: -0.812 local terms energy: -285.295183 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -61.727 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1020.283072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.283072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.483072 (E_RNA) where: Base-Base interactions energy: -591.506 where: short stacking energy: -262.350 Base-Backbone interact. energy: -0.858 local terms energy: -282.119337 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -995.222332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.222332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.022332 (E_RNA) where: Base-Base interactions energy: -583.715 where: short stacking energy: -251.282 Base-Backbone interact. energy: 1.134 local terms energy: -261.441888 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -50.969 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -73.508 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -965.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.625672 (E_RNA) where: Base-Base interactions energy: -574.185 where: short stacking energy: -236.668 Base-Backbone interact. energy: -1.254 local terms energy: -249.186193 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -62.585 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -929.319506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.319506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.919506 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -211.507 Base-Backbone interact. energy: -0.018 local terms energy: -241.409315 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -877.029332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.029332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.629332 (E_RNA) where: Base-Base interactions energy: -500.710 where: short stacking energy: -215.227 Base-Backbone interact. energy: -0.790 local terms energy: -235.129245 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -842.031482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.031482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.831482 (E_RNA) where: Base-Base interactions energy: -473.594 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.604 local terms energy: -216.633711 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -845.355555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.355555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.155555 (E_RNA) where: Base-Base interactions energy: -487.378 where: short stacking energy: -209.243 Base-Backbone interact. energy: -0.492 local terms energy: -215.284901 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -56.387 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -803.533029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.533029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.133029 (E_RNA) where: Base-Base interactions energy: -454.950 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.809 local terms energy: -198.373387 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -727.832132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.832132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.632132 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -156.644 Base-Backbone interact. energy: 0.977 local terms energy: -186.938257 where: bonds (distance) C4'-P energy: -54.673 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1044.343903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.343903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.143903 (E_RNA) where: Base-Base interactions energy: -610.558 where: short stacking energy: -267.019 Base-Backbone interact. energy: -0.466 local terms energy: -282.119771 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -58.164 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -78.614 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1031.741240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.741240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.341240 (E_RNA) where: Base-Base interactions energy: -588.249 where: short stacking energy: -263.870 Base-Backbone interact. energy: -0.932 local terms energy: -293.160321 where: bonds (distance) C4'-P energy: -58.119 bonds (distance) P-C4' energy: -56.577 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -76.070 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1000.433986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.433986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.033986 (E_RNA) where: Base-Base interactions energy: -581.335 where: short stacking energy: -247.050 Base-Backbone interact. energy: -0.565 local terms energy: -269.133231 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -59.613 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -954.844532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.844532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.644532 (E_RNA) where: Base-Base interactions energy: -555.866 where: short stacking energy: -224.047 Base-Backbone interact. energy: -1.541 local terms energy: -246.237808 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -57.398 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -61.373 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -969.560205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.560205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.960205 (E_RNA) where: Base-Base interactions energy: -585.558 where: short stacking energy: -233.759 Base-Backbone interact. energy: -0.934 local terms energy: -244.468427 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -876.054376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.054376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.254376 (E_RNA) where: Base-Base interactions energy: -516.117 where: short stacking energy: -197.619 Base-Backbone interact. energy: 0.080 local terms energy: -214.217660 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -854.098532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.098532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.298532 (E_RNA) where: Base-Base interactions energy: -481.554 where: short stacking energy: -193.095 Base-Backbone interact. energy: 0.244 local terms energy: -226.988570 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -820.381427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.381427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.981427 (E_RNA) where: Base-Base interactions energy: -472.737 where: short stacking energy: -181.601 Base-Backbone interact. energy: 1.150 local terms energy: -199.394130 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -808.128000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.328000 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -175.974 Base-Backbone interact. energy: -0.515 local terms energy: -211.759558 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -768.028347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.028347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.028347 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -158.628 Base-Backbone interact. energy: -1.515 local terms energy: -200.820926 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1061.155752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.155752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.755752 (E_RNA) where: Base-Base interactions energy: -613.364 where: short stacking energy: -267.786 Base-Backbone interact. energy: 0.901 local terms energy: -299.292717 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -46.608 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1022.495207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.495207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.895207 (E_RNA) where: Base-Base interactions energy: -601.651 where: short stacking energy: -252.939 Base-Backbone interact. energy: -0.738 local terms energy: -272.506178 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -989.951483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.951483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.751483 (E_RNA) where: Base-Base interactions energy: -575.928 where: short stacking energy: -241.338 Base-Backbone interact. energy: -1.142 local terms energy: -261.680882 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -964.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.910344 (E_RNA) where: Base-Base interactions energy: -554.985 where: short stacking energy: -225.918 Base-Backbone interact. energy: 0.197 local terms energy: -260.122626 where: bonds (distance) C4'-P energy: -45.420 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -59.532 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -976.222857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.222857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.822857 (E_RNA) where: Base-Base interactions energy: -578.864 where: short stacking energy: -235.256 Base-Backbone interact. energy: -1.227 local terms energy: -255.732764 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -861.725377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.725377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.325377 (E_RNA) where: Base-Base interactions energy: -488.701 where: short stacking energy: -198.948 Base-Backbone interact. energy: 0.190 local terms energy: -223.814195 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -882.489491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.489491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.089491 (E_RNA) where: Base-Base interactions energy: -513.761 where: short stacking energy: -211.602 Base-Backbone interact. energy: -0.573 local terms energy: -218.755301 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -806.883087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.883087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.083087 (E_RNA) where: Base-Base interactions energy: -454.492 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.948 local terms energy: -205.642841 where: bonds (distance) C4'-P energy: -51.958 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -814.652351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.652351 (E_RNA) where: Base-Base interactions energy: -465.104 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.275 local terms energy: -205.274143 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -697.659318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.659318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.859318 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -156.941 Base-Backbone interact. energy: -1.873 local terms energy: -202.886997 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1031.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.106468 (E_RNA) where: Base-Base interactions energy: -606.118 where: short stacking energy: -263.219 Base-Backbone interact. energy: -1.031 local terms energy: -272.957082 where: bonds (distance) C4'-P energy: -54.168 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1010.700106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.700106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.300106 (E_RNA) where: Base-Base interactions energy: -592.222 where: short stacking energy: -246.002 Base-Backbone interact. energy: -1.701 local terms energy: -267.376649 where: bonds (distance) C4'-P energy: -53.993 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -981.791095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.791095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.191095 (E_RNA) where: Base-Base interactions energy: -554.510 where: short stacking energy: -246.999 Base-Backbone interact. energy: -1.045 local terms energy: -278.635500 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -80.021 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -996.852462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.852462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.452462 (E_RNA) where: Base-Base interactions energy: -605.962 where: short stacking energy: -257.389 Base-Backbone interact. energy: -0.367 local terms energy: -259.124086 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -73.802 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -922.132266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.132266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.932266 (E_RNA) where: Base-Base interactions energy: -559.350 where: short stacking energy: -215.323 Base-Backbone interact. energy: -1.366 local terms energy: -219.216137 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -916.946498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.746498 (E_RNA) where: Base-Base interactions energy: -512.780 where: short stacking energy: -206.886 Base-Backbone interact. energy: 3.932 local terms energy: -256.898432 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -874.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.571868 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -207.314 Base-Backbone interact. energy: -0.022 local terms energy: -230.903208 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -830.861073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.861073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.261073 (E_RNA) where: Base-Base interactions energy: -472.694 where: short stacking energy: -186.202 Base-Backbone interact. energy: -2.469 local terms energy: -217.098263 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -832.866197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.066197 (E_RNA) where: Base-Base interactions energy: -470.912 where: short stacking energy: -188.120 Base-Backbone interact. energy: 4.127 local terms energy: -220.281044 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -711.304254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.304254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704254 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -143.278 Base-Backbone interact. energy: -1.219 local terms energy: -190.079000 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1038.117272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.117272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.917272 (E_RNA) where: Base-Base interactions energy: -609.426 where: short stacking energy: -258.573 Base-Backbone interact. energy: -0.368 local terms energy: -277.122307 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -57.049 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1020.752862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.752862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.552862 (E_RNA) where: Base-Base interactions energy: -601.387 where: short stacking energy: -254.741 Base-Backbone interact. energy: -2.683 local terms energy: -274.483068 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -61.849 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1045.310668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.310668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.110668 (E_RNA) where: Base-Base interactions energy: -630.715 where: short stacking energy: -262.765 Base-Backbone interact. energy: -0.157 local terms energy: -281.239173 where: bonds (distance) C4'-P energy: -57.437 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -60.985 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -950.049762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.049762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.449762 (E_RNA) where: Base-Base interactions energy: -550.804 where: short stacking energy: -235.478 Base-Backbone interact. energy: -1.139 local terms energy: -250.506622 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -903.535000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.535000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.935000 (E_RNA) where: Base-Base interactions energy: -508.458 where: short stacking energy: -210.900 Base-Backbone interact. energy: -0.233 local terms energy: -247.244343 where: bonds (distance) C4'-P energy: -55.564 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -55.019 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -904.875922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.875922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.275922 (E_RNA) where: Base-Base interactions energy: -501.663 where: short stacking energy: -196.796 Base-Backbone interact. energy: -0.947 local terms energy: -254.665405 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -873.941539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.941539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.741539 (E_RNA) where: Base-Base interactions energy: -495.417 where: short stacking energy: -205.925 Base-Backbone interact. energy: -0.412 local terms energy: -226.913074 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -58.925 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -831.914128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.914128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.714128 (E_RNA) where: Base-Base interactions energy: -471.537 where: short stacking energy: -181.975 Base-Backbone interact. energy: 0.260 local terms energy: -209.436965 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -799.203250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.203250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.803250 (E_RNA) where: Base-Base interactions energy: -443.107 where: short stacking energy: -182.019 Base-Backbone interact. energy: -0.791 local terms energy: -205.905538 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -724.700330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.700330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.300330 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -155.206 Base-Backbone interact. energy: -1.606 local terms energy: -197.794322 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1033.430992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.430992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.230992 (E_RNA) where: Base-Base interactions energy: -622.610 where: short stacking energy: -258.459 Base-Backbone interact. energy: -1.165 local terms energy: -258.455730 where: bonds (distance) C4'-P energy: -55.947 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -66.065 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1035.583676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.583676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.583676 (E_RNA) where: Base-Base interactions energy: -619.071 where: short stacking energy: -261.952 Base-Backbone interact. energy: -1.554 local terms energy: -279.959342 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -58.242 flat angles C4'-P-C4' energy: -53.492 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -987.773059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.573059 (E_RNA) where: Base-Base interactions energy: -574.395 where: short stacking energy: -233.389 Base-Backbone interact. energy: -2.454 local terms energy: -259.724003 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -943.475840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.475840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.875840 (E_RNA) where: Base-Base interactions energy: -540.810 where: short stacking energy: -222.582 Base-Backbone interact. energy: 1.232 local terms energy: -256.297818 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -942.368254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.368254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.168254 (E_RNA) where: Base-Base interactions energy: -532.528 where: short stacking energy: -211.118 Base-Backbone interact. energy: 2.384 local terms energy: -261.024283 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -904.408251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.408251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.208251 (E_RNA) where: Base-Base interactions energy: -500.645 where: short stacking energy: -194.023 Base-Backbone interact. energy: -0.385 local terms energy: -252.178411 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -845.142974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.142974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.742974 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -203.051 Base-Backbone interact. energy: -2.715 local terms energy: -215.983335 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -847.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.264689 (E_RNA) where: Base-Base interactions energy: -486.027 where: short stacking energy: -208.913 Base-Backbone interact. energy: 2.629 local terms energy: -219.866947 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -782.133307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.133307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.533307 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -157.493 Base-Backbone interact. energy: 0.406 local terms energy: -202.068260 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -757.685317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.685317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.685317 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -157.694 Base-Backbone interact. energy: -2.321 local terms energy: -199.243374 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1053.503028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.503028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.503028 (E_RNA) where: Base-Base interactions energy: -659.181 where: short stacking energy: -280.002 Base-Backbone interact. energy: 3.978 local terms energy: -263.299940 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -63.472 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1028.841290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.841290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.441290 (E_RNA) where: Base-Base interactions energy: -606.764 where: short stacking energy: -259.925 Base-Backbone interact. energy: -1.424 local terms energy: -271.252845 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1012.679107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.679107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.279107 (E_RNA) where: Base-Base interactions energy: -619.480 where: short stacking energy: -255.900 Base-Backbone interact. energy: 0.059 local terms energy: -243.858474 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -67.239 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -954.849688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.849688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.049688 (E_RNA) where: Base-Base interactions energy: -549.167 where: short stacking energy: -229.030 Base-Backbone interact. energy: 1.969 local terms energy: -261.851595 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -58.933 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -930.770794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.770794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.570794 (E_RNA) where: Base-Base interactions energy: -542.880 where: short stacking energy: -220.163 Base-Backbone interact. energy: -0.800 local terms energy: -235.890814 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -906.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.407469 (E_RNA) where: Base-Base interactions energy: -515.466 where: short stacking energy: -221.909 Base-Backbone interact. energy: -0.246 local terms energy: -246.695940 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -55.191 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -884.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.660439 (E_RNA) where: Base-Base interactions energy: -509.995 where: short stacking energy: -211.144 Base-Backbone interact. energy: -0.109 local terms energy: -223.556368 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -58.621 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -868.318351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.318351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.318351 (E_RNA) where: Base-Base interactions energy: -480.131 where: short stacking energy: -192.371 Base-Backbone interact. energy: 0.286 local terms energy: -244.473902 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -59.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -789.339627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.339627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.939627 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -160.690 Base-Backbone interact. energy: 0.064 local terms energy: -215.815552 where: bonds (distance) C4'-P energy: -46.190 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -746.489715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.489715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.889715 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.020 local terms energy: -202.126039 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1075.462027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.462027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.662027 (E_RNA) where: Base-Base interactions energy: -647.117 where: short stacking energy: -262.580 Base-Backbone interact. energy: 0.208 local terms energy: -291.752762 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -57.010 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -77.126 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1006.364355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.364355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.164355 (E_RNA) where: Base-Base interactions energy: -593.593 where: short stacking energy: -254.449 Base-Backbone interact. energy: 1.589 local terms energy: -263.159880 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -70.283 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1017.078768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.078768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.478768 (E_RNA) where: Base-Base interactions energy: -601.949 where: short stacking energy: -250.308 Base-Backbone interact. energy: 2.619 local terms energy: -270.148574 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -68.824 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -973.494928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.494928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.094928 (E_RNA) where: Base-Base interactions energy: -573.906 where: short stacking energy: -240.547 Base-Backbone interact. energy: 1.322 local terms energy: -251.510673 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -958.442760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.442760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.042760 (E_RNA) where: Base-Base interactions energy: -537.693 where: short stacking energy: -223.445 Base-Backbone interact. energy: -1.852 local terms energy: -269.497928 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -900.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.132116 (E_RNA) where: Base-Base interactions energy: -507.976 where: short stacking energy: -216.208 Base-Backbone interact. energy: -0.708 local terms energy: -240.448738 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -882.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.220848 (E_RNA) where: Base-Base interactions energy: -510.387 where: short stacking energy: -201.439 Base-Backbone interact. energy: -0.687 local terms energy: -224.146983 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -869.783134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.783134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.183134 (E_RNA) where: Base-Base interactions energy: -490.482 where: short stacking energy: -191.860 Base-Backbone interact. energy: -1.781 local terms energy: -229.920568 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -57.253 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -778.869873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.869873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.669873 (E_RNA) where: Base-Base interactions energy: -434.885 where: short stacking energy: -160.253 Base-Backbone interact. energy: -1.815 local terms energy: -190.970241 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -714.072338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.072338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072338 (E_RNA) where: Base-Base interactions energy: -362.730 where: short stacking energy: -146.988 Base-Backbone interact. energy: -2.103 local terms energy: -223.239566 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1068.309600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.309600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.509600 (E_RNA) where: Base-Base interactions energy: -642.146 where: short stacking energy: -271.697 Base-Backbone interact. energy: -0.984 local terms energy: -288.379479 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1024.346774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.346774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.746774 (E_RNA) where: Base-Base interactions energy: -602.861 where: short stacking energy: -265.398 Base-Backbone interact. energy: -0.607 local terms energy: -273.279354 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -51.907 flat angles C4'-P-C4' energy: -57.910 flat angles P-C4'-P energy: -41.030 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -992.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.375516 (E_RNA) where: Base-Base interactions energy: -577.946 where: short stacking energy: -242.717 Base-Backbone interact. energy: -0.377 local terms energy: -267.051797 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -975.590822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.590822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.190822 (E_RNA) where: Base-Base interactions energy: -581.526 where: short stacking energy: -241.433 Base-Backbone interact. energy: -0.956 local terms energy: -243.709211 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -63.823 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -931.080944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.080944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.680944 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -241.102 Base-Backbone interact. energy: -1.081 local terms energy: -230.926680 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -906.594833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.594833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.994833 (E_RNA) where: Base-Base interactions energy: -518.394 where: short stacking energy: -229.573 Base-Backbone interact. energy: 0.067 local terms energy: -240.668105 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -72.227 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -876.969523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.969523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.569523 (E_RNA) where: Base-Base interactions energy: -489.854 where: short stacking energy: -180.400 Base-Backbone interact. energy: -0.567 local terms energy: -237.148239 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -825.242441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.242441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.642441 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -175.269 Base-Backbone interact. energy: 0.405 local terms energy: -219.290600 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -813.345046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.345046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.545046 (E_RNA) where: Base-Base interactions energy: -463.918 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.230 local terms energy: -203.396857 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -760.088190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.488190 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -168.401 Base-Backbone interact. energy: 1.200 local terms energy: -205.330280 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1079.315613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.315613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.515613 (E_RNA) where: Base-Base interactions energy: -651.455 where: short stacking energy: -275.026 Base-Backbone interact. energy: -2.337 local terms energy: -288.723323 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -64.394 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -74.304 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1029.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.121000 (E_RNA) where: Base-Base interactions energy: -606.137 where: short stacking energy: -259.020 Base-Backbone interact. energy: -0.015 local terms energy: -273.969069 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -69.206 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -993.208808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.208808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.408808 (E_RNA) where: Base-Base interactions energy: -569.311 where: short stacking energy: -252.388 Base-Backbone interact. energy: -0.620 local terms energy: -277.478634 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -998.190206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.190206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.990206 (E_RNA) where: Base-Base interactions energy: -597.073 where: short stacking energy: -246.362 Base-Backbone interact. energy: -0.148 local terms energy: -249.768632 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -64.353 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -915.552717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.352717 (E_RNA) where: Base-Base interactions energy: -519.371 where: short stacking energy: -205.970 Base-Backbone interact. energy: -1.422 local terms energy: -243.560165 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -38.101 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -892.783672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.783672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.983672 (E_RNA) where: Base-Base interactions energy: -500.275 where: short stacking energy: -201.253 Base-Backbone interact. energy: 0.143 local terms energy: -246.851280 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -56.970 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -876.882427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.882427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.282427 (E_RNA) where: Base-Base interactions energy: -485.361 where: short stacking energy: -197.734 Base-Backbone interact. energy: -0.244 local terms energy: -243.677733 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -816.427425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.427425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.827425 (E_RNA) where: Base-Base interactions energy: -473.442 where: short stacking energy: -175.117 Base-Backbone interact. energy: 2.643 local terms energy: -198.028812 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -816.068889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.468889 (E_RNA) where: Base-Base interactions energy: -469.257 where: short stacking energy: -182.788 Base-Backbone interact. energy: -0.880 local terms energy: -198.331508 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -727.797336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.797336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597336 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -151.473 Base-Backbone interact. energy: 1.237 local terms energy: -183.156319 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1052.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.062695 (E_RNA) where: Base-Base interactions energy: -617.591 where: short stacking energy: -262.159 Base-Backbone interact. energy: -0.724 local terms energy: -282.746826 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -63.175 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -71.227 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1057.098688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.098688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.298688 (E_RNA) where: Base-Base interactions energy: -623.401 where: short stacking energy: -271.312 Base-Backbone interact. energy: -2.301 local terms energy: -294.596874 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -79.602 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1012.023705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.023705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.423705 (E_RNA) where: Base-Base interactions energy: -593.409 where: short stacking energy: -255.562 Base-Backbone interact. energy: -1.280 local terms energy: -269.734456 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -75.385 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -968.912297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.912297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.512297 (E_RNA) where: Base-Base interactions energy: -559.453 where: short stacking energy: -242.266 Base-Backbone interact. energy: 0.527 local terms energy: -260.586657 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -43.094 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -915.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.432041 (E_RNA) where: Base-Base interactions energy: -516.299 where: short stacking energy: -209.064 Base-Backbone interact. energy: -1.306 local terms energy: -248.826649 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -62.243 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -872.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.698691 (E_RNA) where: Base-Base interactions energy: -496.246 where: short stacking energy: -190.758 Base-Backbone interact. energy: -0.768 local terms energy: -225.685111 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -869.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.198386 (E_RNA) where: Base-Base interactions energy: -488.973 where: short stacking energy: -195.580 Base-Backbone interact. energy: -1.096 local terms energy: -232.128948 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -62.113 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -834.300495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.300495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.500495 (E_RNA) where: Base-Base interactions energy: -458.404 where: short stacking energy: -173.218 Base-Backbone interact. energy: 0.351 local terms energy: -230.448063 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -824.944093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.944093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.144093 (E_RNA) where: Base-Base interactions energy: -456.741 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.902 local terms energy: -221.501104 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -704.402811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.402811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202811 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.888 local terms energy: -181.563452 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1039.527719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.527719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.327719 (E_RNA) where: Base-Base interactions energy: -611.465 where: short stacking energy: -261.859 Base-Backbone interact. energy: -0.741 local terms energy: -276.122013 where: bonds (distance) C4'-P energy: -56.449 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1048.249738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.249738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.249738 (E_RNA) where: Base-Base interactions energy: -635.782 where: short stacking energy: -253.454 Base-Backbone interact. energy: -1.908 local terms energy: -275.559484 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -58.493 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -74.783 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1013.435420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.435420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.235420 (E_RNA) where: Base-Base interactions energy: -575.199 where: short stacking energy: -262.547 Base-Backbone interact. energy: 0.070 local terms energy: -287.106462 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -61.474 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -955.045177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.045177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.045177 (E_RNA) where: Base-Base interactions energy: -551.199 where: short stacking energy: -234.226 Base-Backbone interact. energy: -0.936 local terms energy: -258.909372 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -953.002529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.002529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.802529 (E_RNA) where: Base-Base interactions energy: -533.850 where: short stacking energy: -218.473 Base-Backbone interact. energy: -0.574 local terms energy: -267.378495 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -59.341 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -889.889928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.889928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.689928 (E_RNA) where: Base-Base interactions energy: -484.913 where: short stacking energy: -196.219 Base-Backbone interact. energy: -2.373 local terms energy: -251.403610 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -58.095 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -876.462488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.462488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.862488 (E_RNA) where: Base-Base interactions energy: -498.184 where: short stacking energy: -206.339 Base-Backbone interact. energy: -2.218 local terms energy: -228.460818 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -839.903066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.903066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.303066 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.857 local terms energy: -215.116334 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -839.193997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.193997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.193997 (E_RNA) where: Base-Base interactions energy: -490.258 where: short stacking energy: -198.606 Base-Backbone interact. energy: 0.280 local terms energy: -205.215567 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -725.745713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.745713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745713 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -168.125 Base-Backbone interact. energy: 0.189 local terms energy: -189.775557 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1065.551151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.551151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.751151 (E_RNA) where: Base-Base interactions energy: -640.802 where: short stacking energy: -270.113 Base-Backbone interact. energy: 0.730 local terms energy: -288.679566 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -80.921 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1017.403236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.403236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.203236 (E_RNA) where: Base-Base interactions energy: -591.376 where: short stacking energy: -255.286 Base-Backbone interact. energy: -1.045 local terms energy: -273.781922 where: bonds (distance) C4'-P energy: -55.048 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -970.636479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.636479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.436479 (E_RNA) where: Base-Base interactions energy: -565.154 where: short stacking energy: -230.530 Base-Backbone interact. energy: -0.756 local terms energy: -253.526961 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -55.325 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -973.945653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.945653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.545653 (E_RNA) where: Base-Base interactions energy: -572.858 where: short stacking energy: -236.953 Base-Backbone interact. energy: 1.002 local terms energy: -252.689626 where: bonds (distance) C4'-P energy: -50.462 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -942.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.847668 (E_RNA) where: Base-Base interactions energy: -542.469 where: short stacking energy: -218.013 Base-Backbone interact. energy: 0.257 local terms energy: -252.635987 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -61.704 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -901.410336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.410336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.810336 (E_RNA) where: Base-Base interactions energy: -515.034 where: short stacking energy: -217.394 Base-Backbone interact. energy: -1.644 local terms energy: -237.132144 where: bonds (distance) C4'-P energy: -54.577 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -853.568281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.568281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.968281 (E_RNA) where: Base-Base interactions energy: -491.559 where: short stacking energy: -191.765 Base-Backbone interact. energy: 0.122 local terms energy: -214.531290 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -868.068151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.068151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.668151 (E_RNA) where: Base-Base interactions energy: -491.262 where: short stacking energy: -195.733 Base-Backbone interact. energy: 0.105 local terms energy: -227.510924 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -754.238384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.238384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.438384 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -164.256 Base-Backbone interact. energy: -2.753 local terms energy: -206.439448 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -780.599905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.599905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.599905 (E_RNA) where: Base-Base interactions energy: -437.289 where: short stacking energy: -189.542 Base-Backbone interact. energy: 1.799 local terms energy: -201.109993 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1075.299628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.299628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.299628 (E_RNA) where: Base-Base interactions energy: -649.405 where: short stacking energy: -278.901 Base-Backbone interact. energy: -1.097 local terms energy: -289.797687 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -79.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1023.072328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.072328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.672328 (E_RNA) where: Base-Base interactions energy: -583.814 where: short stacking energy: -246.101 Base-Backbone interact. energy: 0.749 local terms energy: -290.607685 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -73.396 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -982.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.849130 (E_RNA) where: Base-Base interactions energy: -571.744 where: short stacking energy: -228.234 Base-Backbone interact. energy: -1.210 local terms energy: -263.894621 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -52.757 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -63.706 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -973.536844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.536844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.936844 (E_RNA) where: Base-Base interactions energy: -562.504 where: short stacking energy: -242.329 Base-Backbone interact. energy: -2.018 local terms energy: -261.414938 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -64.412 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -915.605856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.605856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.005856 (E_RNA) where: Base-Base interactions energy: -521.391 where: short stacking energy: -214.356 Base-Backbone interact. energy: -1.639 local terms energy: -244.976176 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -874.936870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.936870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.736870 (E_RNA) where: Base-Base interactions energy: -502.522 where: short stacking energy: -203.891 Base-Backbone interact. energy: 1.093 local terms energy: -231.307193 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: -142.200 (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: 129 Temperature: 1.200000 Total energy: -873.772548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.372548 (E_RNA) where: Base-Base interactions energy: -484.567 where: short stacking energy: -190.301 Base-Backbone interact. energy: -0.629 local terms energy: -239.177012 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -787.199086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.199086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.599086 (E_RNA) where: Base-Base interactions energy: -437.880 where: short stacking energy: -184.943 Base-Backbone interact. energy: 0.958 local terms energy: -211.677237 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -809.934774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.934774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.534774 (E_RNA) where: Base-Base interactions energy: -449.660 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.803 local terms energy: -210.071456 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -788.574722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.574722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.774722 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -177.410 Base-Backbone interact. energy: 0.207 local terms energy: -200.053480 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1066.200258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.200258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.400258 (E_RNA) where: Base-Base interactions energy: -651.508 where: short stacking energy: -270.809 Base-Backbone interact. energy: 0.169 local terms energy: -278.061473 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -43.092 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1015.224165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.224165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.624165 (E_RNA) where: Base-Base interactions energy: -594.028 where: short stacking energy: -249.064 Base-Backbone interact. energy: -1.214 local terms energy: -272.382117 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -60.306 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -972.629876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.629876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.429876 (E_RNA) where: Base-Base interactions energy: -564.192 where: short stacking energy: -237.668 Base-Backbone interact. energy: 2.965 local terms energy: -260.202483 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -55.363 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -970.372657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.372657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.172657 (E_RNA) where: Base-Base interactions energy: -563.712 where: short stacking energy: -240.008 Base-Backbone interact. energy: 0.432 local terms energy: -255.892801 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -956.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.821428 (E_RNA) where: Base-Base interactions energy: -550.270 where: short stacking energy: -226.188 Base-Backbone interact. energy: 0.060 local terms energy: -256.612069 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -38.737 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -896.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.273739 (E_RNA) where: Base-Base interactions energy: -508.344 where: short stacking energy: -222.420 Base-Backbone interact. energy: -2.295 local terms energy: -243.634915 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -59.899 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -810.620553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.620553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.220553 (E_RNA) where: Base-Base interactions energy: -472.089 where: short stacking energy: -203.680 Base-Backbone interact. energy: 0.302 local terms energy: -198.433296 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -872.879122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.879122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.879122 (E_RNA) where: Base-Base interactions energy: -500.102 where: short stacking energy: -207.356 Base-Backbone interact. energy: -1.983 local terms energy: -226.794655 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -833.476340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.476340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.876340 (E_RNA) where: Base-Base interactions energy: -470.204 where: short stacking energy: -191.369 Base-Backbone interact. energy: 0.091 local terms energy: -215.763738 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -49.339 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -750.803452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.803452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.003452 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.091 local terms energy: -213.979550 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1055.764114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.764114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.364114 (E_RNA) where: Base-Base interactions energy: -633.786 where: short stacking energy: -258.360 Base-Backbone interact. energy: -1.514 local terms energy: -289.064331 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -64.556 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -78.040 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1019.297289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.297289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.697289 (E_RNA) where: Base-Base interactions energy: -593.025 where: short stacking energy: -252.854 Base-Backbone interact. energy: -0.334 local terms energy: -278.338042 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -955.650661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.650661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.450661 (E_RNA) where: Base-Base interactions energy: -537.579 where: short stacking energy: -238.163 Base-Backbone interact. energy: 0.430 local terms energy: -267.301744 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -64.308 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -973.080295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.080295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.480295 (E_RNA) where: Base-Base interactions energy: -545.785 where: short stacking energy: -225.678 Base-Backbone interact. energy: -1.925 local terms energy: -277.769799 where: bonds (distance) C4'-P energy: -57.076 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -66.578 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -954.453553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.453553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.253553 (E_RNA) where: Base-Base interactions energy: -545.378 where: short stacking energy: -236.828 Base-Backbone interact. energy: -0.903 local terms energy: -256.973101 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -910.240960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.240960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.040960 (E_RNA) where: Base-Base interactions energy: -509.547 where: short stacking energy: -209.386 Base-Backbone interact. energy: -0.911 local terms energy: -248.582838 where: bonds (distance) C4'-P energy: -51.622 bonds (distance) P-C4' energy: -51.408 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -798.153208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.153208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.953208 (E_RNA) where: Base-Base interactions energy: -442.880 where: short stacking energy: -179.548 Base-Backbone interact. energy: 1.015 local terms energy: -223.087682 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -839.621293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.621293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.821293 (E_RNA) where: Base-Base interactions energy: -486.407 where: short stacking energy: -201.127 Base-Backbone interact. energy: -0.954 local terms energy: -206.459738 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -53.381 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -829.081767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.081767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.681767 (E_RNA) where: Base-Base interactions energy: -489.068 where: short stacking energy: -180.609 Base-Backbone interact. energy: 2.390 local terms energy: -193.003005 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -742.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.723542 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -177.030 Base-Backbone interact. energy: 3.791 local terms energy: -185.094526 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1067.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.899568 (E_RNA) where: Base-Base interactions energy: -639.926 where: short stacking energy: -266.748 Base-Backbone interact. energy: -0.172 local terms energy: -292.801307 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1023.573955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.573955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.373955 (E_RNA) where: Base-Base interactions energy: -601.322 where: short stacking energy: -258.563 Base-Backbone interact. energy: -0.627 local terms energy: -270.424951 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -985.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.227333 (E_RNA) where: Base-Base interactions energy: -576.424 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.338 local terms energy: -261.465196 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -66.448 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -952.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.017570 (E_RNA) where: Base-Base interactions energy: -548.817 where: short stacking energy: -228.367 Base-Backbone interact. energy: -0.804 local terms energy: -257.395930 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -942.856968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.856968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.256968 (E_RNA) where: Base-Base interactions energy: -553.939 where: short stacking energy: -230.666 Base-Backbone interact. energy: 3.768 local terms energy: -245.086224 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -42.417 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -906.914627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.914627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.314627 (E_RNA) where: Base-Base interactions energy: -502.895 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.630 local terms energy: -255.788831 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -57.909 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -860.992097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.992097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.192097 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -204.414 Base-Backbone interact. energy: 0.735 local terms energy: -223.735636 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -795.273811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.273811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.273811 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -186.853 Base-Backbone interact. energy: -1.948 local terms energy: -226.941714 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -772.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.931756 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.406 local terms energy: -205.418210 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -810.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.138139 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -188.166 Base-Backbone interact. energy: -0.859 local terms energy: -209.106838 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1079.917340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.917340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.117340 (E_RNA) where: Base-Base interactions energy: -655.038 where: short stacking energy: -264.919 Base-Backbone interact. energy: -0.317 local terms energy: -287.763123 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -58.745 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -77.985 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1023.966768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.966768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.366768 (E_RNA) where: Base-Base interactions energy: -599.339 where: short stacking energy: -250.765 Base-Backbone interact. energy: 2.754 local terms energy: -279.782078 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -60.684 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -988.626857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.626857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.426857 (E_RNA) where: Base-Base interactions energy: -586.751 where: short stacking energy: -233.000 Base-Backbone interact. energy: -1.944 local terms energy: -248.732483 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -59.985 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -953.278381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.278381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.878381 (E_RNA) where: Base-Base interactions energy: -556.807 where: short stacking energy: -231.560 Base-Backbone interact. energy: -0.186 local terms energy: -246.886110 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -969.328757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.328757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.328757 (E_RNA) where: Base-Base interactions energy: -577.294 where: short stacking energy: -238.956 Base-Backbone interact. energy: 0.403 local terms energy: -248.438036 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: -144.000 (S_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: 133 Temperature: 1.150000 Total energy: -901.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.209219 (E_RNA) where: Base-Base interactions energy: -507.274 where: short stacking energy: -213.284 Base-Backbone interact. energy: -1.425 local terms energy: -243.509928 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -894.734273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.734273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.134273 (E_RNA) where: Base-Base interactions energy: -523.368 where: short stacking energy: -201.012 Base-Backbone interact. energy: -0.204 local terms energy: -223.562468 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -59.424 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -797.636430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.636430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.636430 (E_RNA) where: Base-Base interactions energy: -454.266 where: short stacking energy: -182.014 Base-Backbone interact. energy: -0.624 local terms energy: -207.747023 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -788.136237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.136237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.936237 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.274 local terms energy: -212.184972 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -808.510652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.510652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.910652 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -181.257 Base-Backbone interact. energy: 0.131 local terms energy: -203.941381 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1068.400503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.400503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.400503 (E_RNA) where: Base-Base interactions energy: -648.208 where: short stacking energy: -257.659 Base-Backbone interact. energy: -2.264 local terms energy: -282.927909 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1030.335141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.335141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.535141 (E_RNA) where: Base-Base interactions energy: -598.149 where: short stacking energy: -256.048 Base-Backbone interact. energy: -0.211 local terms energy: -286.174904 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -989.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.577175 (E_RNA) where: Base-Base interactions energy: -573.974 where: short stacking energy: -246.700 Base-Backbone interact. energy: -1.252 local terms energy: -263.351571 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -57.903 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -989.507008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.507008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.107008 (E_RNA) where: Base-Base interactions energy: -592.856 where: short stacking energy: -220.110 Base-Backbone interact. energy: -1.577 local terms energy: -245.674218 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -936.739415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.739415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.339415 (E_RNA) where: Base-Base interactions energy: -549.434 where: short stacking energy: -230.881 Base-Backbone interact. energy: -0.627 local terms energy: -237.277616 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -894.337105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.337105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.137105 (E_RNA) where: Base-Base interactions energy: -501.394 where: short stacking energy: -210.012 Base-Backbone interact. energy: -0.963 local terms energy: -240.780097 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -860.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.449723 (E_RNA) where: Base-Base interactions energy: -479.796 where: short stacking energy: -202.733 Base-Backbone interact. energy: -1.046 local terms energy: -230.607181 where: bonds (distance) C4'-P energy: -58.107 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -860.722460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.722460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.322460 (E_RNA) where: Base-Base interactions energy: -471.227 where: short stacking energy: -180.057 Base-Backbone interact. energy: -0.644 local terms energy: -239.451199 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -59.110 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -832.732903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.732903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.532903 (E_RNA) where: Base-Base interactions energy: -475.382 where: short stacking energy: -180.954 Base-Backbone interact. energy: -2.755 local terms energy: -212.395617 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -736.040242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.040242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.840242 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -157.721 Base-Backbone interact. energy: 0.181 local terms energy: -177.812051 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: -142.200 (S_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: 135 Temperature: 0.900000 Total energy: -1051.104170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.104170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.504170 (E_RNA) where: Base-Base interactions energy: -629.991 where: short stacking energy: -246.672 Base-Backbone interact. energy: 3.653 local terms energy: -286.166439 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -999.318014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.318014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.918014 (E_RNA) where: Base-Base interactions energy: -573.801 where: short stacking energy: -236.445 Base-Backbone interact. energy: -0.528 local terms energy: -275.589118 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -999.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.678181 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -258.709 Base-Backbone interact. energy: -0.852 local terms energy: -264.160173 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -58.859 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -70.805 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -967.365415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.365415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.765415 (E_RNA) where: Base-Base interactions energy: -557.152 where: short stacking energy: -232.004 Base-Backbone interact. energy: -1.002 local terms energy: -261.612015 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -943.676095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.676095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.076095 (E_RNA) where: Base-Base interactions energy: -536.625 where: short stacking energy: -221.700 Base-Backbone interact. energy: 0.998 local terms energy: -260.448989 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -901.902438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.902438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.502438 (E_RNA) where: Base-Base interactions energy: -515.165 where: short stacking energy: -219.655 Base-Backbone interact. energy: -0.572 local terms energy: -236.765074 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -42.263 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -883.563847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.563847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.163847 (E_RNA) where: Base-Base interactions energy: -503.237 where: short stacking energy: -195.951 Base-Backbone interact. energy: -0.478 local terms energy: -230.448595 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -876.145004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.145004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.945004 (E_RNA) where: Base-Base interactions energy: -500.588 where: short stacking energy: -217.976 Base-Backbone interact. energy: 2.136 local terms energy: -226.492954 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -840.978517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.978517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.178517 (E_RNA) where: Base-Base interactions energy: -471.514 where: short stacking energy: -177.646 Base-Backbone interact. energy: 2.377 local terms energy: -226.042011 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -725.783145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.783145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383145 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -140.856 Base-Backbone interact. energy: -0.322 local terms energy: -182.774597 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -51.531 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1054.041742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.041742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.241742 (E_RNA) where: Base-Base interactions energy: -635.821 where: short stacking energy: -258.268 Base-Backbone interact. energy: -0.396 local terms energy: -281.025402 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -56.643 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1003.853680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.853680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.453680 (E_RNA) where: Base-Base interactions energy: -594.484 where: short stacking energy: -242.862 Base-Backbone interact. energy: 2.576 local terms energy: -262.544922 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -993.496837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.496837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.096837 (E_RNA) where: Base-Base interactions energy: -587.711 where: short stacking energy: -247.147 Base-Backbone interact. energy: -0.290 local terms energy: -256.095459 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -970.282160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.282160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.882160 (E_RNA) where: Base-Base interactions energy: -576.780 where: short stacking energy: -231.265 Base-Backbone interact. energy: -1.745 local terms energy: -242.357029 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -928.416009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.416009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.216009 (E_RNA) where: Base-Base interactions energy: -534.388 where: short stacking energy: -232.369 Base-Backbone interact. energy: -3.826 local terms energy: -239.001870 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -918.323114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.323114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.123114 (E_RNA) where: Base-Base interactions energy: -521.763 where: short stacking energy: -207.224 Base-Backbone interact. energy: 1.118 local terms energy: -255.478168 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -50.499 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -142.200 (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: 136 Temperature: 1.200000 Total energy: -873.289939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.289939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.889939 (E_RNA) where: Base-Base interactions energy: -504.005 where: short stacking energy: -202.129 Base-Backbone interact. energy: -0.833 local terms energy: -219.051971 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -861.482374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.482374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.082374 (E_RNA) where: Base-Base interactions energy: -488.302 where: short stacking energy: -209.706 Base-Backbone interact. energy: -0.296 local terms energy: -223.484056 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -807.410736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.410736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.810736 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -177.781 Base-Backbone interact. energy: -1.892 local terms energy: -210.093107 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -752.802331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.802331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802331 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.971 local terms energy: -208.276194 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1065.967158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.967158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.567158 (E_RNA) where: Base-Base interactions energy: -645.936 where: short stacking energy: -258.740 Base-Backbone interact. energy: -0.697 local terms energy: -278.934396 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -57.698 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -76.807 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1012.546116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.546116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.346116 (E_RNA) where: Base-Base interactions energy: -583.428 where: short stacking energy: -247.401 Base-Backbone interact. energy: -0.707 local terms energy: -277.211662 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -997.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.121753 (E_RNA) where: Base-Base interactions energy: -564.378 where: short stacking energy: -229.066 Base-Backbone interact. energy: -1.352 local terms energy: -280.392244 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -942.012972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.012972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.212972 (E_RNA) where: Base-Base interactions energy: -523.798 where: short stacking energy: -206.603 Base-Backbone interact. energy: -0.959 local terms energy: -271.455857 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -44.818 tors. eta vs tors. theta energy: -63.750 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -942.465849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.465849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.665849 (E_RNA) where: Base-Base interactions energy: -538.386 where: short stacking energy: -218.696 Base-Backbone interact. energy: -0.111 local terms energy: -258.168783 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -57.634 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -908.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.222107 (E_RNA) where: Base-Base interactions energy: -526.830 where: short stacking energy: -208.648 Base-Backbone interact. energy: -0.393 local terms energy: -236.999586 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -883.062552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.062552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.662552 (E_RNA) where: Base-Base interactions energy: -491.554 where: short stacking energy: -196.683 Base-Backbone interact. energy: -1.181 local terms energy: -240.928176 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -870.311419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.311419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.111419 (E_RNA) where: Base-Base interactions energy: -501.684 where: short stacking energy: -194.075 Base-Backbone interact. energy: -0.784 local terms energy: -216.644066 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -791.719520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.719520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.119520 (E_RNA) where: Base-Base interactions energy: -444.258 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.969 local terms energy: -198.892772 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -787.343920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.343920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.743920 (E_RNA) where: Base-Base interactions energy: -447.506 where: short stacking energy: -171.079 Base-Backbone interact. energy: 0.135 local terms energy: -192.372929 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1049.340235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.340235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.940235 (E_RNA) where: Base-Base interactions energy: -622.430 where: short stacking energy: -268.449 Base-Backbone interact. energy: 0.191 local terms energy: -286.701323 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1006.718927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.718927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.518927 (E_RNA) where: Base-Base interactions energy: -579.658 where: short stacking energy: -235.357 Base-Backbone interact. energy: -0.502 local terms energy: -275.358460 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -67.632 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1015.409296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.409296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.809296 (E_RNA) where: Base-Base interactions energy: -596.561 where: short stacking energy: -239.572 Base-Backbone interact. energy: -0.463 local terms energy: -270.785454 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -49.270 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -934.000586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.000586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.400586 (E_RNA) where: Base-Base interactions energy: -539.773 where: short stacking energy: -233.013 Base-Backbone interact. energy: -2.963 local terms energy: -243.664824 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -936.071748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.071748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.871748 (E_RNA) where: Base-Base interactions energy: -549.518 where: short stacking energy: -224.227 Base-Backbone interact. energy: -1.238 local terms energy: -234.115994 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -912.671866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.271866 (E_RNA) where: Base-Base interactions energy: -539.195 where: short stacking energy: -216.745 Base-Backbone interact. energy: -1.013 local terms energy: -223.063505 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -38.202 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -900.781399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.781399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.781399 (E_RNA) where: Base-Base interactions energy: -520.863 where: short stacking energy: -220.935 Base-Backbone interact. energy: -0.257 local terms energy: -235.660944 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -72.331 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -859.775493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.775493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.175493 (E_RNA) where: Base-Base interactions energy: -482.010 where: short stacking energy: -197.102 Base-Backbone interact. energy: 0.590 local terms energy: -230.756298 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -794.859721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.859721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.259721 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -165.203 Base-Backbone interact. energy: -1.752 local terms energy: -197.834491 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -776.171579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.171579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.371579 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -180.147 Base-Backbone interact. energy: -1.679 local terms energy: -181.255993 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1049.100503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.100503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.500503 (E_RNA) where: Base-Base interactions energy: -610.820 where: short stacking energy: -260.892 Base-Backbone interact. energy: -0.494 local terms energy: -299.185900 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -59.646 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1030.319086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.319086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.119086 (E_RNA) where: Base-Base interactions energy: -605.241 where: short stacking energy: -238.790 Base-Backbone interact. energy: 0.676 local terms energy: -274.553414 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -989.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.711073 (E_RNA) where: Base-Base interactions energy: -592.263 where: short stacking energy: -247.668 Base-Backbone interact. energy: -0.452 local terms energy: -248.995865 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -941.816441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.816441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.216441 (E_RNA) where: Base-Base interactions energy: -533.820 where: short stacking energy: -222.194 Base-Backbone interact. energy: 0.327 local terms energy: -260.723193 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -59.098 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -938.276217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.276217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.876217 (E_RNA) where: Base-Base interactions energy: -521.213 where: short stacking energy: -216.253 Base-Backbone interact. energy: -0.017 local terms energy: -267.646912 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -905.326108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.326108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.926108 (E_RNA) where: Base-Base interactions energy: -512.187 where: short stacking energy: -208.165 Base-Backbone interact. energy: -0.536 local terms energy: -243.203406 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -900.279806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.279806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.879806 (E_RNA) where: Base-Base interactions energy: -508.844 where: short stacking energy: -229.485 Base-Backbone interact. energy: -0.204 local terms energy: -241.831694 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -59.298 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -871.813123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.813123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.413123 (E_RNA) where: Base-Base interactions energy: -493.115 where: short stacking energy: -196.564 Base-Backbone interact. energy: -2.213 local terms energy: -227.085372 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -799.007618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.007618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.407618 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -167.306 Base-Backbone interact. energy: 0.954 local terms energy: -211.121842 where: bonds (distance) C4'-P energy: -55.348 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -754.393863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.393863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.993863 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -150.862 Base-Backbone interact. energy: 0.472 local terms energy: -187.405874 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1053.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.327213 (E_RNA) where: Base-Base interactions energy: -620.967 where: short stacking energy: -261.786 Base-Backbone interact. energy: -0.539 local terms energy: -284.820815 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -80.034 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1047.831688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.831688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.031688 (E_RNA) where: Base-Base interactions energy: -629.931 where: short stacking energy: -253.639 Base-Backbone interact. energy: -1.660 local terms energy: -279.440736 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -76.885 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -977.586409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.586409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.386409 (E_RNA) where: Base-Base interactions energy: -576.116 where: short stacking energy: -240.454 Base-Backbone interact. energy: -2.002 local terms energy: -257.267776 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -992.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.514659 (E_RNA) where: Base-Base interactions energy: -588.787 where: short stacking energy: -245.372 Base-Backbone interact. energy: -0.357 local terms energy: -255.371386 where: bonds (distance) C4'-P energy: -47.911 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -56.437 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -942.656323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.656323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.856323 (E_RNA) where: Base-Base interactions energy: -541.996 where: short stacking energy: -206.786 Base-Backbone interact. energy: 0.099 local terms energy: -254.959530 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -924.421181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.421181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.021181 (E_RNA) where: Base-Base interactions energy: -532.516 where: short stacking energy: -221.444 Base-Backbone interact. energy: -1.311 local terms energy: -241.193793 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -56.940 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -892.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.702416 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -197.188 Base-Backbone interact. energy: -0.851 local terms energy: -238.496405 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -884.400658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.400658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.200658 (E_RNA) where: Base-Base interactions energy: -509.241 where: short stacking energy: -202.919 Base-Backbone interact. energy: -0.916 local terms energy: -223.043257 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -55.037 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -758.278517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.278517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678517 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -162.770 Base-Backbone interact. energy: 4.887 local terms energy: -193.872488 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -703.529468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.529468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129468 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -158.412 Base-Backbone interact. energy: -1.931 local terms energy: -171.030099 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1056.279899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.279899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.079899 (E_RNA) where: Base-Base interactions energy: -627.165 where: short stacking energy: -261.878 Base-Backbone interact. energy: -2.167 local terms energy: -275.747681 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -59.284 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1003.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.421547 (E_RNA) where: Base-Base interactions energy: -563.785 where: short stacking energy: -244.968 Base-Backbone interact. energy: -3.301 local terms energy: -285.335013 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -78.916 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1047.785549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.785549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.385549 (E_RNA) where: Base-Base interactions energy: -630.518 where: short stacking energy: -256.176 Base-Backbone interact. energy: -1.351 local terms energy: -284.516593 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -72.569 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -973.633062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.633062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.233062 (E_RNA) where: Base-Base interactions energy: -558.358 where: short stacking energy: -220.817 Base-Backbone interact. energy: -0.310 local terms energy: -265.565703 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -64.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -931.251264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.251264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.851264 (E_RNA) where: Base-Base interactions energy: -532.996 where: short stacking energy: -227.734 Base-Backbone interact. energy: 0.655 local terms energy: -249.509502 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -909.888311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.888311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.688311 (E_RNA) where: Base-Base interactions energy: -523.564 where: short stacking energy: -220.220 Base-Backbone interact. energy: -1.426 local terms energy: -233.699057 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -918.695370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.695370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.895370 (E_RNA) where: Base-Base interactions energy: -547.429 where: short stacking energy: -219.406 Base-Backbone interact. energy: -1.587 local terms energy: -223.879500 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -839.206348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.206348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606348 (E_RNA) where: Base-Base interactions energy: -493.060 where: short stacking energy: -191.750 Base-Backbone interact. energy: -0.811 local terms energy: -197.735648 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -790.956439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.956439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.356439 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -170.714 Base-Backbone interact. energy: -2.060 local terms energy: -186.780021 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -734.282488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.282488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.882488 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.003 local terms energy: -202.104834 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: -140.400 (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: 142 Temperature: 0.900000 Total energy: -1020.421669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.421669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.021669 (E_RNA) where: Base-Base interactions energy: -585.481 where: short stacking energy: -243.347 Base-Backbone interact. energy: -1.620 local terms energy: -283.921171 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -55.700 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -45.484 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1034.715358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.715358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.515358 (E_RNA) where: Base-Base interactions energy: -604.610 where: short stacking energy: -261.983 Base-Backbone interact. energy: -1.202 local terms energy: -277.702843 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -50.845 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1040.019518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.019518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.219518 (E_RNA) where: Base-Base interactions energy: -623.527 where: short stacking energy: -274.338 Base-Backbone interact. energy: -0.090 local terms energy: -279.602828 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -78.638 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -982.481494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.481494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.881494 (E_RNA) where: Base-Base interactions energy: -583.642 where: short stacking energy: -253.384 Base-Backbone interact. energy: 1.696 local terms energy: -252.935765 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -931.169445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.169445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.769445 (E_RNA) where: Base-Base interactions energy: -542.598 where: short stacking energy: -226.984 Base-Backbone interact. energy: -1.097 local terms energy: -238.074639 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -924.771366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.771366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.171366 (E_RNA) where: Base-Base interactions energy: -524.648 where: short stacking energy: -215.427 Base-Backbone interact. energy: -1.201 local terms energy: -251.323093 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -941.225015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.225015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.025015 (E_RNA) where: Base-Base interactions energy: -539.789 where: short stacking energy: -223.245 Base-Backbone interact. energy: -1.559 local terms energy: -248.676841 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -839.894735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.894735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.094735 (E_RNA) where: Base-Base interactions energy: -492.010 where: short stacking energy: -186.260 Base-Backbone interact. energy: 1.398 local terms energy: -203.482178 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -841.434930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.434930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.634930 (E_RNA) where: Base-Base interactions energy: -488.965 where: short stacking energy: -191.455 Base-Backbone interact. energy: -2.376 local terms energy: -204.293251 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -748.084533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.084533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.084533 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -165.378 Base-Backbone interact. energy: 0.802 local terms energy: -207.265457 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1036.115014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.115014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.715014 (E_RNA) where: Base-Base interactions energy: -607.559 where: short stacking energy: -256.549 Base-Backbone interact. energy: -1.713 local terms energy: -277.442745 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -62.462 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1046.414696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.414696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.814696 (E_RNA) where: Base-Base interactions energy: -620.981 where: short stacking energy: -258.926 Base-Backbone interact. energy: -1.799 local terms energy: -285.034498 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1003.333496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.333496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.133496 (E_RNA) where: Base-Base interactions energy: -589.802 where: short stacking energy: -254.385 Base-Backbone interact. energy: 0.280 local terms energy: -262.611782 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -991.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.845496 (E_RNA) where: Base-Base interactions energy: -567.661 where: short stacking energy: -236.960 Base-Backbone interact. energy: 0.137 local terms energy: -272.322102 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -65.153 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -940.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.135810 (E_RNA) where: Base-Base interactions energy: -538.577 where: short stacking energy: -222.860 Base-Backbone interact. energy: -0.821 local terms energy: -251.737773 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -871.196225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.196225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.396225 (E_RNA) where: Base-Base interactions energy: -493.199 where: short stacking energy: -210.075 Base-Backbone interact. energy: -0.267 local terms energy: -240.929888 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -884.840652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.840652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.440652 (E_RNA) where: Base-Base interactions energy: -509.980 where: short stacking energy: -194.967 Base-Backbone interact. energy: 1.724 local terms energy: -227.185092 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -860.385068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.385068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.985068 (E_RNA) where: Base-Base interactions energy: -492.798 where: short stacking energy: -202.922 Base-Backbone interact. energy: 0.134 local terms energy: -218.320556 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -737.480531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.480531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480531 (E_RNA) where: Base-Base interactions energy: -417.376 where: short stacking energy: -158.933 Base-Backbone interact. energy: 1.377 local terms energy: -186.481763 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -673.283629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.283629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.283629 (E_RNA) where: Base-Base interactions energy: -371.245 where: short stacking energy: -132.840 Base-Backbone interact. energy: 0.368 local terms energy: -176.406759 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1060.590129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.590129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.190129 (E_RNA) where: Base-Base interactions energy: -618.455 where: short stacking energy: -282.318 Base-Backbone interact. energy: -0.426 local terms energy: -292.309043 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1044.056169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.056169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.456169 (E_RNA) where: Base-Base interactions energy: -619.238 where: short stacking energy: -252.494 Base-Backbone interact. energy: -1.149 local terms energy: -285.068963 where: bonds (distance) C4'-P energy: -51.255 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1004.967599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.967599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.567599 (E_RNA) where: Base-Base interactions energy: -586.869 where: short stacking energy: -257.966 Base-Backbone interact. energy: -0.693 local terms energy: -268.005463 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -976.062102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.062102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.062102 (E_RNA) where: Base-Base interactions energy: -573.121 where: short stacking energy: -228.561 Base-Backbone interact. energy: -0.627 local terms energy: -258.314073 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -55.210 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -945.111468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.111468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.711468 (E_RNA) where: Base-Base interactions energy: -540.406 where: short stacking energy: -237.295 Base-Backbone interact. energy: -0.222 local terms energy: -255.083529 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -931.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.599879 (E_RNA) where: Base-Base interactions energy: -517.778 where: short stacking energy: -217.572 Base-Backbone interact. energy: 3.242 local terms energy: -271.063016 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -882.342758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.342758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.142758 (E_RNA) where: Base-Base interactions energy: -498.470 where: short stacking energy: -205.712 Base-Backbone interact. energy: 0.017 local terms energy: -232.689909 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -836.456527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.456527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.656527 (E_RNA) where: Base-Base interactions energy: -473.077 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.120 local terms energy: -217.459939 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -783.527468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.527468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.927468 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -172.026 Base-Backbone interact. energy: -1.259 local terms energy: -210.473159 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -720.706035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.706035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906035 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.712 local terms energy: -186.468293 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1019.572788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.572788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.172788 (E_RNA) where: Base-Base interactions energy: -586.374 where: short stacking energy: -244.690 Base-Backbone interact. energy: -2.138 local terms energy: -281.660897 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1043.899064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.899064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.899064 (E_RNA) where: Base-Base interactions energy: -627.519 where: short stacking energy: -247.954 Base-Backbone interact. energy: -2.187 local terms energy: -279.192826 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1014.960180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.960180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.760180 (E_RNA) where: Base-Base interactions energy: -598.610 where: short stacking energy: -255.762 Base-Backbone interact. energy: 0.804 local terms energy: -265.953219 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -946.405522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.405522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.805522 (E_RNA) where: Base-Base interactions energy: -542.508 where: short stacking energy: -226.288 Base-Backbone interact. energy: -0.059 local terms energy: -256.238424 where: bonds (distance) C4'-P energy: -51.870 bonds (distance) P-C4' energy: -60.301 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -936.451704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.451704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.051704 (E_RNA) where: Base-Base interactions energy: -536.238 where: short stacking energy: -222.873 Base-Backbone interact. energy: -1.289 local terms energy: -249.524379 where: bonds (distance) C4'-P energy: -50.875 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -877.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.442026 (E_RNA) where: Base-Base interactions energy: -489.426 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.653 local terms energy: -239.362989 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -59.007 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -910.299493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.299493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.699493 (E_RNA) where: Base-Base interactions energy: -531.006 where: short stacking energy: -216.674 Base-Backbone interact. energy: -0.610 local terms energy: -231.083034 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -823.018461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.018461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618461 (E_RNA) where: Base-Base interactions energy: -457.901 where: short stacking energy: -181.980 Base-Backbone interact. energy: -1.166 local terms energy: -214.551202 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -53.171 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -781.423018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.423018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.823018 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -190.690 Base-Backbone interact. energy: 3.555 local terms energy: -205.160879 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -761.674017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.674017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.474017 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -164.160 Base-Backbone interact. energy: 2.440 local terms energy: -208.376002 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1072.409036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.409036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.409036 (E_RNA) where: Base-Base interactions energy: -640.223 where: short stacking energy: -273.159 Base-Backbone interact. energy: -1.402 local terms energy: -295.783426 where: bonds (distance) C4'-P energy: -60.024 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -68.095 flat angles P-C4'-P energy: -38.087 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1008.542206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.542206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.142206 (E_RNA) where: Base-Base interactions energy: -580.546 where: short stacking energy: -259.008 Base-Backbone interact. energy: -2.052 local terms energy: -276.544044 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1014.447615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.447615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.847615 (E_RNA) where: Base-Base interactions energy: -601.170 where: short stacking energy: -253.410 Base-Backbone interact. energy: -1.688 local terms energy: -263.989420 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -990.003075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.003075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.803075 (E_RNA) where: Base-Base interactions energy: -602.736 where: short stacking energy: -251.287 Base-Backbone interact. energy: -1.513 local terms energy: -243.553921 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -48.649 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -957.959522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.959522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.359522 (E_RNA) where: Base-Base interactions energy: -550.003 where: short stacking energy: -221.908 Base-Backbone interact. energy: 0.691 local terms energy: -261.047865 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -894.938822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.938822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.138822 (E_RNA) where: Base-Base interactions energy: -518.093 where: short stacking energy: -212.525 Base-Backbone interact. energy: -1.007 local terms energy: -230.038358 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -843.514126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.514126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.914126 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -195.252 Base-Backbone interact. energy: -1.153 local terms energy: -235.694955 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -880.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.784112 (E_RNA) where: Base-Base interactions energy: -513.751 where: short stacking energy: -215.862 Base-Backbone interact. energy: -1.090 local terms energy: -215.943428 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -792.979091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.979091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.579091 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -179.822 Base-Backbone interact. energy: -0.224 local terms energy: -243.942636 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -56.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -745.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829255 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.058 local terms energy: -199.054725 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1067.527769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.527769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.527769 (E_RNA) where: Base-Base interactions energy: -644.327 where: short stacking energy: -275.537 Base-Backbone interact. energy: -0.898 local terms energy: -287.302426 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1029.678798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.678798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.278798 (E_RNA) where: Base-Base interactions energy: -604.109 where: short stacking energy: -256.685 Base-Backbone interact. energy: -1.672 local terms energy: -274.497964 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -73.177 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -981.479906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.479906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.279906 (E_RNA) where: Base-Base interactions energy: -575.957 where: short stacking energy: -252.259 Base-Backbone interact. energy: -1.072 local terms energy: -262.251099 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -56.817 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -142.200 (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: 147 Temperature: 1.050000 Total energy: -968.470401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.470401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.270401 (E_RNA) where: Base-Base interactions energy: -565.149 where: short stacking energy: -237.446 Base-Backbone interact. energy: -0.669 local terms energy: -251.452092 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -930.606772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.606772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.006772 (E_RNA) where: Base-Base interactions energy: -561.229 where: short stacking energy: -210.298 Base-Backbone interact. energy: -1.607 local terms energy: -220.171254 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -870.327767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.327767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.927767 (E_RNA) where: Base-Base interactions energy: -493.819 where: short stacking energy: -211.939 Base-Backbone interact. energy: -2.563 local terms energy: -224.545924 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -53.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -849.171276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.171276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.571276 (E_RNA) where: Base-Base interactions energy: -490.770 where: short stacking energy: -208.371 Base-Backbone interact. energy: -0.044 local terms energy: -210.757685 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -56.681 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -875.117861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.117861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.917861 (E_RNA) where: Base-Base interactions energy: -509.317 where: short stacking energy: -189.915 Base-Backbone interact. energy: 2.334 local terms energy: -225.935341 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -57.930 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -786.555640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.555640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.755640 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -178.296 Base-Backbone interact. energy: -0.412 local terms energy: -211.168164 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -769.225231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.225231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.025231 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -152.422 Base-Backbone interact. energy: -1.680 local terms energy: -211.815653 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -54.323 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1063.934703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.934703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.534703 (E_RNA) where: Base-Base interactions energy: -633.467 where: short stacking energy: -263.880 Base-Backbone interact. energy: -0.078 local terms energy: -298.989431 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -80.306 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1037.327536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.327536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.927536 (E_RNA) where: Base-Base interactions energy: -602.248 where: short stacking energy: -246.845 Base-Backbone interact. energy: -1.332 local terms energy: -284.348006 where: bonds (distance) C4'-P energy: -67.642 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1014.642531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.642531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.642531 (E_RNA) where: Base-Base interactions energy: -591.747 where: short stacking energy: -253.209 Base-Backbone interact. energy: -1.337 local terms energy: -277.558297 where: bonds (distance) C4'-P energy: -57.510 bonds (distance) P-C4' energy: -56.518 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -982.293550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.293550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.893550 (E_RNA) where: Base-Base interactions energy: -562.637 where: short stacking energy: -252.280 Base-Backbone interact. energy: -0.735 local terms energy: -269.520896 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -57.213 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -70.581 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -879.077534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.077534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.877534 (E_RNA) where: Base-Base interactions energy: -492.171 where: short stacking energy: -210.413 Base-Backbone interact. energy: -0.435 local terms energy: -235.271959 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -57.996 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -897.603008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.603008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.403008 (E_RNA) where: Base-Base interactions energy: -516.485 where: short stacking energy: -205.615 Base-Backbone interact. energy: -0.087 local terms energy: -229.831067 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -53.952 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -880.894956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.894956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.094956 (E_RNA) where: Base-Base interactions energy: -511.670 where: short stacking energy: -213.049 Base-Backbone interact. energy: -1.264 local terms energy: -222.161355 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -832.973930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.973930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.173930 (E_RNA) where: Base-Base interactions energy: -473.381 where: short stacking energy: -188.242 Base-Backbone interact. energy: -2.140 local terms energy: -211.653593 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -778.433673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.433673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.033673 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.290 local terms energy: -219.355746 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -783.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.380738 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -169.799 Base-Backbone interact. energy: 1.040 local terms energy: -205.305938 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1081.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.929493 (E_RNA) where: Base-Base interactions energy: -659.591 where: short stacking energy: -263.457 Base-Backbone interact. energy: -0.906 local terms energy: -287.432946 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -41.997 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1034.392164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.392164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.192164 (E_RNA) where: Base-Base interactions energy: -601.400 where: short stacking energy: -252.923 Base-Backbone interact. energy: -1.145 local terms energy: -280.647149 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1015.473833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.473833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.873833 (E_RNA) where: Base-Base interactions energy: -593.746 where: short stacking energy: -267.480 Base-Backbone interact. energy: 3.885 local terms energy: -278.012978 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -991.078009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.078009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.478009 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -237.371 Base-Backbone interact. energy: -1.728 local terms energy: -281.308708 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -60.537 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -902.206717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.206717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.606717 (E_RNA) where: Base-Base interactions energy: -514.837 where: short stacking energy: -218.563 Base-Backbone interact. energy: -0.358 local terms energy: -239.411877 where: bonds (distance) C4'-P energy: -59.278 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -886.981610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.981610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.381610 (E_RNA) where: Base-Base interactions energy: -509.188 where: short stacking energy: -211.066 Base-Backbone interact. energy: 2.750 local terms energy: -232.943515 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -898.189038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.189038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.589038 (E_RNA) where: Base-Base interactions energy: -507.947 where: short stacking energy: -207.894 Base-Backbone interact. energy: 2.784 local terms energy: -245.425631 where: bonds (distance) C4'-P energy: -52.904 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -854.936694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.936694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.536694 (E_RNA) where: Base-Base interactions energy: -510.169 where: short stacking energy: -204.076 Base-Backbone interact. energy: -1.027 local terms energy: -194.339986 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -753.726198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.726198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.926198 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -171.878 Base-Backbone interact. energy: -2.338 local terms energy: -205.727335 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -763.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406903 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.743 local terms energy: -187.508521 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1066.643617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.643617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.643617 (E_RNA) where: Base-Base interactions energy: -642.108 where: short stacking energy: -272.011 Base-Backbone interact. energy: -1.388 local terms energy: -288.146903 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -75.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1021.007198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.007198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.807198 (E_RNA) where: Base-Base interactions energy: -590.561 where: short stacking energy: -260.420 Base-Backbone interact. energy: -1.173 local terms energy: -278.072981 where: bonds (distance) C4'-P energy: -52.776 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -999.793244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.793244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.393244 (E_RNA) where: Base-Base interactions energy: -595.169 where: short stacking energy: -258.931 Base-Backbone interact. energy: 0.133 local terms energy: -255.357507 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -974.146014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.146014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.546014 (E_RNA) where: Base-Base interactions energy: -567.441 where: short stacking energy: -249.002 Base-Backbone interact. energy: -1.142 local terms energy: -257.963658 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -37.105 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -921.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.909599 (E_RNA) where: Base-Base interactions energy: -529.222 where: short stacking energy: -213.301 Base-Backbone interact. energy: -1.201 local terms energy: -243.486988 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -888.684135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.684135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.284135 (E_RNA) where: Base-Base interactions energy: -510.595 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.658 local terms energy: -228.031327 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -824.162422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.162422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.562422 (E_RNA) where: Base-Base interactions energy: -454.566 where: short stacking energy: -190.067 Base-Backbone interact. energy: -0.562 local terms energy: -221.434385 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -870.306162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.306162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.706162 (E_RNA) where: Base-Base interactions energy: -508.005 where: short stacking energy: -200.647 Base-Backbone interact. energy: -0.758 local terms energy: -213.942306 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -766.815251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.815251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.615251 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -177.275 Base-Backbone interact. energy: 0.440 local terms energy: -205.712803 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -791.232123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.232123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.032123 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.782 local terms energy: -186.183982 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1085.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.304176 (E_RNA) where: Base-Base interactions energy: -661.358 where: short stacking energy: -273.710 Base-Backbone interact. energy: -2.129 local terms energy: -284.817562 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -85.729 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1022.309754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.709754 (E_RNA) where: Base-Base interactions energy: -598.218 where: short stacking energy: -251.250 Base-Backbone interact. energy: -2.249 local terms energy: -274.242393 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -975.220372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.220372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.820372 (E_RNA) where: Base-Base interactions energy: -575.180 where: short stacking energy: -247.106 Base-Backbone interact. energy: -2.559 local terms energy: -248.081530 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -959.595857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.595857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.995857 (E_RNA) where: Base-Base interactions energy: -553.397 where: short stacking energy: -235.844 Base-Backbone interact. energy: -0.237 local terms energy: -258.361982 where: bonds (distance) C4'-P energy: -51.809 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -923.140301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.140301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.740301 (E_RNA) where: Base-Base interactions energy: -512.336 where: short stacking energy: -215.724 Base-Backbone interact. energy: -1.018 local terms energy: -260.386991 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -55.436 flat angles P-C4'-P energy: -44.575 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -898.759356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.759356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.159356 (E_RNA) where: Base-Base interactions energy: -521.332 where: short stacking energy: -211.337 Base-Backbone interact. energy: 5.733 local terms energy: -235.560284 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -821.954327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.954327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.354327 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -187.284 Base-Backbone interact. energy: -0.181 local terms energy: -193.471628 where: bonds (distance) C4'-P energy: -37.646 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -829.601229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.601229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.001229 (E_RNA) where: Base-Base interactions energy: -457.211 where: short stacking energy: -180.673 Base-Backbone interact. energy: 0.360 local terms energy: -225.150406 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -781.555626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.555626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.755626 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.355 local terms energy: -206.493757 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -754.953705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.953705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.353705 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -168.776 Base-Backbone interact. energy: 2.054 local terms energy: -178.026051 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1072.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.312452 (E_RNA) where: Base-Base interactions energy: -638.499 where: short stacking energy: -267.082 Base-Backbone interact. energy: -0.952 local terms energy: -297.861514 where: bonds (distance) C4'-P energy: -58.440 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -59.837 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -77.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1003.910298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.910298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.510298 (E_RNA) where: Base-Base interactions energy: -586.888 where: short stacking energy: -240.931 Base-Backbone interact. energy: 0.185 local terms energy: -267.807532 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -967.963821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.963821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.163821 (E_RNA) where: Base-Base interactions energy: -560.616 where: short stacking energy: -225.856 Base-Backbone interact. energy: -0.304 local terms energy: -261.244149 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -967.626927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.626927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.026927 (E_RNA) where: Base-Base interactions energy: -559.103 where: short stacking energy: -237.617 Base-Backbone interact. energy: -0.651 local terms energy: -260.272814 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -68.489 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -907.539611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.539611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.939611 (E_RNA) where: Base-Base interactions energy: -487.673 where: short stacking energy: -192.218 Base-Backbone interact. energy: -1.568 local terms energy: -270.698001 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -61.679 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -891.116699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.116699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.716699 (E_RNA) where: Base-Base interactions energy: -511.859 where: short stacking energy: -215.195 Base-Backbone interact. energy: 0.352 local terms energy: -230.209734 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -58.193 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -866.998892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.998892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.798892 (E_RNA) where: Base-Base interactions energy: -475.025 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.757 local terms energy: -240.017455 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -58.101 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -805.005161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.605161 (E_RNA) where: Base-Base interactions energy: -467.022 where: short stacking energy: -180.309 Base-Backbone interact. energy: -1.308 local terms energy: -187.274793 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -749.187722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.187722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787722 (E_RNA) where: Base-Base interactions energy: -414.311 where: short stacking energy: -169.015 Base-Backbone interact. energy: 0.904 local terms energy: -204.381046 where: bonds (distance) C4'-P energy: -36.142 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -764.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.763876 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -157.789 Base-Backbone interact. energy: 3.729 local terms energy: -200.042854 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1082.972732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.972732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.172732 (E_RNA) where: Base-Base interactions energy: -657.123 where: short stacking energy: -268.426 Base-Backbone interact. energy: -1.677 local terms energy: -287.372901 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -64.537 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -79.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1016.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.534420 (E_RNA) where: Base-Base interactions energy: -585.172 where: short stacking energy: -242.595 Base-Backbone interact. energy: -1.891 local terms energy: -278.471267 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -960.804960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.804960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.404960 (E_RNA) where: Base-Base interactions energy: -550.082 where: short stacking energy: -231.105 Base-Backbone interact. energy: -2.633 local terms energy: -258.690068 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -980.766771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.766771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.366771 (E_RNA) where: Base-Base interactions energy: -552.003 where: short stacking energy: -233.475 Base-Backbone interact. energy: -0.902 local terms energy: -278.461842 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -72.700 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -928.900410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.900410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.500410 (E_RNA) where: Base-Base interactions energy: -514.160 where: short stacking energy: -226.167 Base-Backbone interact. energy: 0.020 local terms energy: -265.360310 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -58.063 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -869.731118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.731118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.331118 (E_RNA) where: Base-Base interactions energy: -483.600 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.902 local terms energy: -235.829725 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -815.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.936579 (E_RNA) where: Base-Base interactions energy: -447.403 where: short stacking energy: -175.409 Base-Backbone interact. energy: 0.930 local terms energy: -219.463491 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -776.986306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.986306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.986306 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -174.065 Base-Backbone interact. energy: 4.200 local terms energy: -196.275690 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -793.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.263824 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -169.291 Base-Backbone interact. energy: -1.348 local terms energy: -193.458660 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -759.197813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.597813 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -161.648 Base-Backbone interact. energy: 2.428 local terms energy: -181.218043 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1083.150399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.150399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.350399 (E_RNA) where: Base-Base interactions energy: -652.434 where: short stacking energy: -253.619 Base-Backbone interact. energy: -1.175 local terms energy: -292.740489 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1025.499932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.499932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.299932 (E_RNA) where: Base-Base interactions energy: -615.472 where: short stacking energy: -258.153 Base-Backbone interact. energy: -1.410 local terms energy: -257.417651 where: bonds (distance) C4'-P energy: -52.181 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -960.101622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.101622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.501622 (E_RNA) where: Base-Base interactions energy: -552.950 where: short stacking energy: -236.290 Base-Backbone interact. energy: -1.611 local terms energy: -257.940544 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -947.485412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.485412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.085412 (E_RNA) where: Base-Base interactions energy: -541.696 where: short stacking energy: -236.578 Base-Backbone interact. energy: -2.713 local terms energy: -253.676288 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -950.662045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.662045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.262045 (E_RNA) where: Base-Base interactions energy: -556.313 where: short stacking energy: -217.707 Base-Backbone interact. energy: -1.207 local terms energy: -243.742024 where: bonds (distance) C4'-P energy: -52.327 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -887.115051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.115051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.915051 (E_RNA) where: Base-Base interactions energy: -505.830 where: short stacking energy: -186.927 Base-Backbone interact. energy: -1.613 local terms energy: -228.472098 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -817.627684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.627684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.627684 (E_RNA) where: Base-Base interactions energy: -460.072 where: short stacking energy: -197.844 Base-Backbone interact. energy: 0.771 local terms energy: -223.327330 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -39.502 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -852.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.112726 (E_RNA) where: Base-Base interactions energy: -481.225 where: short stacking energy: -184.689 Base-Backbone interact. energy: -1.682 local terms energy: -227.206034 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -804.332688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.332688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.932688 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -180.701 Base-Backbone interact. energy: 0.345 local terms energy: -216.840913 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -805.317869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.317869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.117869 (E_RNA) where: Base-Base interactions energy: -464.567 where: short stacking energy: -185.534 Base-Backbone interact. energy: 1.912 local terms energy: -191.462625 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1082.199301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.199301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.199301 (E_RNA) where: Base-Base interactions energy: -658.650 where: short stacking energy: -261.454 Base-Backbone interact. energy: -1.316 local terms energy: -287.233267 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -66.309 flat angles P-C4'-P energy: -46.489 tors. eta vs tors. theta energy: -76.967 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1001.931526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.931526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.531526 (E_RNA) where: Base-Base interactions energy: -585.839 where: short stacking energy: -243.138 Base-Backbone interact. energy: 1.385 local terms energy: -268.076860 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -980.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.299378 (E_RNA) where: Base-Base interactions energy: -582.894 where: short stacking energy: -233.615 Base-Backbone interact. energy: -0.550 local terms energy: -245.855478 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -53.113 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -941.592879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.592879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.992879 (E_RNA) where: Base-Base interactions energy: -554.068 where: short stacking energy: -225.190 Base-Backbone interact. energy: 3.526 local terms energy: -243.451329 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -953.685431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.685431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.085431 (E_RNA) where: Base-Base interactions energy: -565.198 where: short stacking energy: -246.783 Base-Backbone interact. energy: -0.745 local terms energy: -240.142341 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -909.196676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.196676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.796676 (E_RNA) where: Base-Base interactions energy: -541.850 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.629 local terms energy: -217.317961 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -811.573477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.573477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.573477 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.484 local terms energy: -221.741062 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -46.297 flat angles C4'-P-C4' energy: -56.339 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -832.795578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.795578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195578 (E_RNA) where: Base-Base interactions energy: -472.347 where: short stacking energy: -187.967 Base-Backbone interact. energy: -0.622 local terms energy: -212.226776 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -836.128332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.128332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.928332 (E_RNA) where: Base-Base interactions energy: -483.956 where: short stacking energy: -196.335 Base-Backbone interact. energy: 0.368 local terms energy: -201.340623 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -786.867204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.467204 (E_RNA) where: Base-Base interactions energy: -434.721 where: short stacking energy: -176.388 Base-Backbone interact. energy: 0.127 local terms energy: -211.873245 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: -140.400 (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: 156 Temperature: 0.900000 Total energy: -1077.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.657522 (E_RNA) where: Base-Base interactions energy: -660.602 where: short stacking energy: -258.068 Base-Backbone interact. energy: -1.743 local terms energy: -278.313025 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -43.609 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1002.832014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.832014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.232014 (E_RNA) where: Base-Base interactions energy: -573.820 where: short stacking energy: -239.915 Base-Backbone interact. energy: -3.064 local terms energy: -278.348603 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -55.208 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1017.217169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.217169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.817169 (E_RNA) where: Base-Base interactions energy: -583.890 where: short stacking energy: -248.055 Base-Backbone interact. energy: -1.064 local terms energy: -282.863592 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -73.692 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -951.366317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.366317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.766317 (E_RNA) where: Base-Base interactions energy: -554.753 where: short stacking energy: -237.413 Base-Backbone interact. energy: 1.126 local terms energy: -250.139580 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -931.583922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.583922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.383922 (E_RNA) where: Base-Base interactions energy: -543.540 where: short stacking energy: -225.877 Base-Backbone interact. energy: -0.207 local terms energy: -245.637115 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -938.537203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.537203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.937203 (E_RNA) where: Base-Base interactions energy: -556.882 where: short stacking energy: -229.003 Base-Backbone interact. energy: -0.717 local terms energy: -233.338526 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -69.665 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -878.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.164654 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -185.717 Base-Backbone interact. energy: -1.798 local terms energy: -240.240100 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -797.106773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.106773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.906773 (E_RNA) where: Base-Base interactions energy: -448.560 where: short stacking energy: -178.844 Base-Backbone interact. energy: 6.400 local terms energy: -221.747124 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -831.529818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.529818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.729818 (E_RNA) where: Base-Base interactions energy: -462.248 where: short stacking energy: -192.760 Base-Backbone interact. energy: -2.440 local terms energy: -221.041755 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -806.636969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.036969 (E_RNA) where: Base-Base interactions energy: -469.602 where: short stacking energy: -166.080 Base-Backbone interact. energy: -1.154 local terms energy: -188.281041 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1057.761582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.761582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.961582 (E_RNA) where: Base-Base interactions energy: -641.847 where: short stacking energy: -263.093 Base-Backbone interact. energy: -0.078 local terms energy: -279.037130 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1037.518252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.518252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.718252 (E_RNA) where: Base-Base interactions energy: -607.096 where: short stacking energy: -248.226 Base-Backbone interact. energy: -0.502 local terms energy: -284.120188 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -76.497 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1001.514308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.514308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.114308 (E_RNA) where: Base-Base interactions energy: -579.091 where: short stacking energy: -240.946 Base-Backbone interact. energy: -0.242 local terms energy: -272.781326 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -73.043 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -955.452170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.052170 (E_RNA) where: Base-Base interactions energy: -550.349 where: short stacking energy: -239.108 Base-Backbone interact. energy: -0.691 local terms energy: -255.012919 where: bonds (distance) C4'-P energy: -49.772 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -49.430 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -942.437794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.437794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.237794 (E_RNA) where: Base-Base interactions energy: -557.828 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.206 local terms energy: -233.204668 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -73.156 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -911.158770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.158770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.358770 (E_RNA) where: Base-Base interactions energy: -523.330 where: short stacking energy: -211.805 Base-Backbone interact. energy: 3.071 local terms energy: -245.100193 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -841.069577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.069577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.669577 (E_RNA) where: Base-Base interactions energy: -489.554 where: short stacking energy: -191.153 Base-Backbone interact. energy: -1.783 local terms energy: -200.332418 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -833.091326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.091326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.291326 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.678 local terms energy: -223.298761 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -791.079622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.079622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.479622 (E_RNA) where: Base-Base interactions energy: -468.966 where: short stacking energy: -198.252 Base-Backbone interact. energy: 1.503 local terms energy: -194.016494 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -789.325841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.325841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.725841 (E_RNA) where: Base-Base interactions energy: -441.601 where: short stacking energy: -173.470 Base-Backbone interact. energy: -2.161 local terms energy: -206.964623 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -40.840 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1057.989830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.989830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.789830 (E_RNA) where: Base-Base interactions energy: -619.654 where: short stacking energy: -262.387 Base-Backbone interact. energy: -2.732 local terms energy: -284.403904 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -76.596 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1062.669068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.669068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.669068 (E_RNA) where: Base-Base interactions energy: -647.846 where: short stacking energy: -273.717 Base-Backbone interact. energy: -1.650 local terms energy: -278.173743 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -976.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.023457 (E_RNA) where: Base-Base interactions energy: -568.109 where: short stacking energy: -237.886 Base-Backbone interact. energy: -1.560 local terms energy: -259.354760 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -987.773319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.773319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.173319 (E_RNA) where: Base-Base interactions energy: -566.985 where: short stacking energy: -248.065 Base-Backbone interact. energy: -2.762 local terms energy: -270.426568 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -955.763257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.763257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.363257 (E_RNA) where: Base-Base interactions energy: -548.002 where: short stacking energy: -228.157 Base-Backbone interact. energy: 1.569 local terms energy: -259.929827 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -71.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -957.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.773496 (E_RNA) where: Base-Base interactions energy: -551.151 where: short stacking energy: -224.434 Base-Backbone interact. energy: -0.758 local terms energy: -254.864881 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -47.095 tors. eta vs tors. theta energy: -60.088 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -881.955927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.955927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.355927 (E_RNA) where: Base-Base interactions energy: -501.713 where: short stacking energy: -206.297 Base-Backbone interact. energy: 0.056 local terms energy: -232.698712 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -56.132 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -834.510641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.510641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.710641 (E_RNA) where: Base-Base interactions energy: -454.319 where: short stacking energy: -192.512 Base-Backbone interact. energy: -2.382 local terms energy: -232.009473 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -753.033644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.033644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.033644 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -175.490 Base-Backbone interact. energy: 2.066 local terms energy: -205.706318 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -767.710795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.710795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.710795 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -143.641 Base-Backbone interact. energy: 1.078 local terms energy: -216.509701 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -53.609 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1060.904707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.904707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.704707 (E_RNA) where: Base-Base interactions energy: -626.497 where: short stacking energy: -273.101 Base-Backbone interact. energy: -0.515 local terms energy: -282.692393 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -62.069 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1065.397348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.397348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.197348 (E_RNA) where: Base-Base interactions energy: -651.509 where: short stacking energy: -252.449 Base-Backbone interact. energy: -1.909 local terms energy: -278.779040 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -76.011 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -973.279851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.279851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.879851 (E_RNA) where: Base-Base interactions energy: -563.634 where: short stacking energy: -237.946 Base-Backbone interact. energy: -1.921 local terms energy: -258.324901 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -60.887 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -972.268927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.868927 (E_RNA) where: Base-Base interactions energy: -563.188 where: short stacking energy: -235.837 Base-Backbone interact. energy: 0.064 local terms energy: -259.744111 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -913.981774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.981774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.581774 (E_RNA) where: Base-Base interactions energy: -514.424 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.384 local terms energy: -249.773348 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -891.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.238115 (E_RNA) where: Base-Base interactions energy: -513.026 where: short stacking energy: -208.965 Base-Backbone interact. energy: -0.615 local terms energy: -228.596586 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -57.071 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -885.605793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.605793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.605793 (E_RNA) where: Base-Base interactions energy: -528.127 where: short stacking energy: -213.515 Base-Backbone interact. energy: -0.651 local terms energy: -212.828081 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -54.635 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -846.794795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.794795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.994795 (E_RNA) where: Base-Base interactions energy: -507.215 where: short stacking energy: -199.555 Base-Backbone interact. energy: -1.639 local terms energy: -192.140664 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -791.477034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.477034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.277034 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.431 local terms energy: -235.901827 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -761.296866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.296866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.496866 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.967 local terms energy: -201.149421 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1076.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.777992 (E_RNA) where: Base-Base interactions energy: -665.771 where: short stacking energy: -261.587 Base-Backbone interact. energy: -2.319 local terms energy: -271.687652 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -76.382 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1040.784121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.784121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.584121 (E_RNA) where: Base-Base interactions energy: -606.492 where: short stacking energy: -253.437 Base-Backbone interact. energy: 1.163 local terms energy: -284.254821 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -75.269 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -963.445954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.045954 (E_RNA) where: Base-Base interactions energy: -539.441 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.588 local terms energy: -274.016772 where: bonds (distance) C4'-P energy: -55.357 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -69.610 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -965.726932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.726932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.526932 (E_RNA) where: Base-Base interactions energy: -570.034 where: short stacking energy: -234.269 Base-Backbone interact. energy: 3.701 local terms energy: -248.193866 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -910.869480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.869480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.469480 (E_RNA) where: Base-Base interactions energy: -517.863 where: short stacking energy: -214.401 Base-Backbone interact. energy: 1.680 local terms energy: -245.286054 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -872.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.422987 (E_RNA) where: Base-Base interactions energy: -489.107 where: short stacking energy: -205.182 Base-Backbone interact. energy: -0.647 local terms energy: -231.669089 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -866.997259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.997259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.397259 (E_RNA) where: Base-Base interactions energy: -503.923 where: short stacking energy: -211.085 Base-Backbone interact. energy: -1.248 local terms energy: -214.226234 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -56.173 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -56.671 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -846.835873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.835873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.435873 (E_RNA) where: Base-Base interactions energy: -486.488 where: short stacking energy: -195.083 Base-Backbone interact. energy: 1.078 local terms energy: -212.026175 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -797.429004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.429004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.229004 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -172.568 Base-Backbone interact. energy: -1.835 local terms energy: -226.806515 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -769.949406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.949406 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.279 local terms energy: -210.742664 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1071.043569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.043569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.243569 (E_RNA) where: Base-Base interactions energy: -647.078 where: short stacking energy: -255.858 Base-Backbone interact. energy: -1.038 local terms energy: -286.127922 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -58.217 flat angles P-C4'-P energy: -47.679 tors. eta vs tors. theta energy: -77.448 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1044.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.070706 (E_RNA) where: Base-Base interactions energy: -614.900 where: short stacking energy: -267.001 Base-Backbone interact. energy: -0.492 local terms energy: -277.678935 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -51.212 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -82.597 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -984.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.201086 (E_RNA) where: Base-Base interactions energy: -593.711 where: short stacking energy: -248.360 Base-Backbone interact. energy: -0.813 local terms energy: -238.677648 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -67.838 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -978.732070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.732070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.332070 (E_RNA) where: Base-Base interactions energy: -576.915 where: short stacking energy: -231.273 Base-Backbone interact. energy: -0.917 local terms energy: -251.499747 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -60.091 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -911.714144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.714144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.114144 (E_RNA) where: Base-Base interactions energy: -522.406 where: short stacking energy: -212.486 Base-Backbone interact. energy: 0.677 local terms energy: -242.385147 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -56.292 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -909.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.461557 (E_RNA) where: Base-Base interactions energy: -512.791 where: short stacking energy: -207.946 Base-Backbone interact. energy: 0.194 local terms energy: -247.864644 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -57.545 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -62.150 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -858.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.129774 (E_RNA) where: Base-Base interactions energy: -503.294 where: short stacking energy: -205.743 Base-Backbone interact. energy: -0.863 local terms energy: -206.972648 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -56.333 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -879.046290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.046290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.446290 (E_RNA) where: Base-Base interactions energy: -504.045 where: short stacking energy: -207.354 Base-Backbone interact. energy: -1.569 local terms energy: -225.832222 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -819.602771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.602771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.002771 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -163.098 Base-Backbone interact. energy: 0.442 local terms energy: -209.158822 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -740.269732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.269732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.269732 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.325 local terms energy: -209.807149 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1079.369253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.369253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.369253 (E_RNA) where: Base-Base interactions energy: -648.390 where: short stacking energy: -264.322 Base-Backbone interact. energy: -3.301 local terms energy: -292.678156 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -60.713 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -78.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1034.046208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.046208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.846208 (E_RNA) where: Base-Base interactions energy: -605.142 where: short stacking energy: -250.391 Base-Backbone interact. energy: -0.070 local terms energy: -277.633732 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -994.137220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.137220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.737220 (E_RNA) where: Base-Base interactions energy: -577.962 where: short stacking energy: -242.804 Base-Backbone interact. energy: -2.022 local terms energy: -264.752682 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -70.408 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -956.844427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.844427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.444427 (E_RNA) where: Base-Base interactions energy: -562.935 where: short stacking energy: -226.489 Base-Backbone interact. energy: 1.794 local terms energy: -246.303077 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -933.011575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.011575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.211575 (E_RNA) where: Base-Base interactions energy: -544.027 where: short stacking energy: -227.384 Base-Backbone interact. energy: -1.183 local terms energy: -242.002005 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -57.306 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -909.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718827 (E_RNA) where: Base-Base interactions energy: -520.155 where: short stacking energy: -215.443 Base-Backbone interact. energy: -0.901 local terms energy: -238.663464 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -862.744885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.744885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.544885 (E_RNA) where: Base-Base interactions energy: -480.691 where: short stacking energy: -188.976 Base-Backbone interact. energy: -0.793 local terms energy: -230.060738 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -821.519019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.519019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.919019 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -181.675 Base-Backbone interact. energy: 3.434 local terms energy: -234.168929 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -799.853468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.853468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.053468 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -178.719 Base-Backbone interact. energy: 0.892 local terms energy: -224.332601 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -737.459954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259954 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -156.923 Base-Backbone interact. energy: -1.062 local terms energy: -208.316505 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1084.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.335612 (E_RNA) where: Base-Base interactions energy: -654.558 where: short stacking energy: -266.145 Base-Backbone interact. energy: -2.347 local terms energy: -290.430884 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -47.805 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1042.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.756409 (E_RNA) where: Base-Base interactions energy: -595.487 where: short stacking energy: -255.118 Base-Backbone interact. energy: -0.471 local terms energy: -295.798509 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -79.591 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -991.719691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.719691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.719691 (E_RNA) where: Base-Base interactions energy: -590.681 where: short stacking energy: -228.072 Base-Backbone interact. energy: -1.925 local terms energy: -255.113798 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -57.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -965.295470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.295470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.495470 (E_RNA) where: Base-Base interactions energy: -565.483 where: short stacking energy: -250.538 Base-Backbone interact. energy: -0.875 local terms energy: -253.137103 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -919.151853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.151853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.951853 (E_RNA) where: Base-Base interactions energy: -543.559 where: short stacking energy: -220.896 Base-Backbone interact. energy: 1.172 local terms energy: -234.564626 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -941.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.155049 (E_RNA) where: Base-Base interactions energy: -544.801 where: short stacking energy: -221.589 Base-Backbone interact. energy: -0.488 local terms energy: -248.865707 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -842.093000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.093000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.293000 (E_RNA) where: Base-Base interactions energy: -467.912 where: short stacking energy: -185.662 Base-Backbone interact. energy: 0.018 local terms energy: -228.398412 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -835.703649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.703649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.103649 (E_RNA) where: Base-Base interactions energy: -478.273 where: short stacking energy: -193.087 Base-Backbone interact. energy: -0.496 local terms energy: -209.334776 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -795.628285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.628285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.428285 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.902 local terms energy: -213.513173 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -705.462763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.462763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.262763 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -155.028 Base-Backbone interact. energy: -1.834 local terms energy: -165.297837 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1074.811555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.811555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.011555 (E_RNA) where: Base-Base interactions energy: -634.303 where: short stacking energy: -264.565 Base-Backbone interact. energy: -1.005 local terms energy: -302.703991 where: bonds (distance) C4'-P energy: -62.476 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -71.852 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1048.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.492289 (E_RNA) where: Base-Base interactions energy: -608.484 where: short stacking energy: -248.613 Base-Backbone interact. energy: -1.689 local terms energy: -287.319339 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -58.662 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -74.821 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -982.115942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.115942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.915942 (E_RNA) where: Base-Base interactions energy: -572.858 where: short stacking energy: -224.247 Base-Backbone interact. energy: -1.012 local terms energy: -257.045923 where: bonds (distance) C4'-P energy: -50.726 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -62.561 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -62.920 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -978.111592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.111592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.511592 (E_RNA) where: Base-Base interactions energy: -588.787 where: short stacking energy: -225.329 Base-Backbone interact. energy: -1.601 local terms energy: -240.123714 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -955.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.701403 (E_RNA) where: Base-Base interactions energy: -526.309 where: short stacking energy: -225.476 Base-Backbone interact. energy: -0.535 local terms energy: -278.857992 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -61.317 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -913.651743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.651743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.251743 (E_RNA) where: Base-Base interactions energy: -519.784 where: short stacking energy: -207.229 Base-Backbone interact. energy: -0.034 local terms energy: -244.432938 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -859.541690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.541690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.741690 (E_RNA) where: Base-Base interactions energy: -456.249 where: short stacking energy: -193.690 Base-Backbone interact. energy: -1.494 local terms energy: -255.998868 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -54.871 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -880.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.307773 (E_RNA) where: Base-Base interactions energy: -488.499 where: short stacking energy: -196.964 Base-Backbone interact. energy: -1.162 local terms energy: -243.646223 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -42.342 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -803.094466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.094466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.294466 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -176.372 Base-Backbone interact. energy: -0.541 local terms energy: -219.625951 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -738.627293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.627293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227293 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -162.747 Base-Backbone interact. energy: -2.144 local terms energy: -200.118260 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1077.542137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.542137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.742137 (E_RNA) where: Base-Base interactions energy: -658.955 where: short stacking energy: -270.405 Base-Backbone interact. energy: -0.460 local terms energy: -281.326901 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -75.674 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1055.789482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.789482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.189482 (E_RNA) where: Base-Base interactions energy: -615.104 where: short stacking energy: -257.452 Base-Backbone interact. energy: -1.342 local terms energy: -291.743153 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -41.681 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -997.600346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.600346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.200346 (E_RNA) where: Base-Base interactions energy: -586.030 where: short stacking energy: -243.822 Base-Backbone interact. energy: -2.016 local terms energy: -260.153998 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -71.182 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1000.872056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.872056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.472056 (E_RNA) where: Base-Base interactions energy: -600.596 where: short stacking energy: -244.004 Base-Backbone interact. energy: -1.078 local terms energy: -249.797993 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -935.309149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.309149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.709149 (E_RNA) where: Base-Base interactions energy: -553.332 where: short stacking energy: -238.817 Base-Backbone interact. energy: 0.680 local terms energy: -235.057022 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -63.107 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -891.619235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.619235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.419235 (E_RNA) where: Base-Base interactions energy: -497.801 where: short stacking energy: -203.820 Base-Backbone interact. energy: -1.340 local terms energy: -241.277496 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -874.978560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.978560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.778560 (E_RNA) where: Base-Base interactions energy: -495.782 where: short stacking energy: -173.894 Base-Backbone interact. energy: -0.851 local terms energy: -227.145761 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -834.293906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.293906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.293906 (E_RNA) where: Base-Base interactions energy: -468.075 where: short stacking energy: -191.847 Base-Backbone interact. energy: 1.831 local terms energy: -224.049989 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: -144.000 (S_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: 165 Temperature: 1.300000 Total energy: -821.065479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.065479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.465479 (E_RNA) where: Base-Base interactions energy: -459.193 where: short stacking energy: -190.103 Base-Backbone interact. energy: -2.218 local terms energy: -212.054058 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -729.417208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.817208 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -148.825 Base-Backbone interact. energy: 0.996 local terms energy: -188.441223 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1076.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.741309 (E_RNA) where: Base-Base interactions energy: -646.054 where: short stacking energy: -267.922 Base-Backbone interact. energy: -2.523 local terms energy: -293.163490 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -59.487 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -81.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1018.576543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.576543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.176543 (E_RNA) where: Base-Base interactions energy: -585.849 where: short stacking energy: -236.489 Base-Backbone interact. energy: -1.443 local terms energy: -281.883744 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -986.781026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.781026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.181026 (E_RNA) where: Base-Base interactions energy: -573.304 where: short stacking energy: -241.417 Base-Backbone interact. energy: -0.536 local terms energy: -265.341239 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -53.863 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -978.158222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.158222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.758222 (E_RNA) where: Base-Base interactions energy: -570.692 where: short stacking energy: -233.167 Base-Backbone interact. energy: -1.387 local terms energy: -256.679448 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -971.872518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.872518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.472518 (E_RNA) where: Base-Base interactions energy: -554.104 where: short stacking energy: -214.646 Base-Backbone interact. energy: -0.606 local terms energy: -267.762276 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -912.014558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.014558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.614558 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -214.893 Base-Backbone interact. energy: 1.159 local terms energy: -242.858668 where: bonds (distance) C4'-P energy: -51.610 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -59.761 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -881.468513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.468513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.468513 (E_RNA) where: Base-Base interactions energy: -514.008 where: short stacking energy: -202.248 Base-Backbone interact. energy: -0.089 local terms energy: -223.371577 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: -144.000 (S_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: 166 Temperature: 1.250000 Total energy: -848.307730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.307730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.307730 (E_RNA) where: Base-Base interactions energy: -476.574 where: short stacking energy: -200.019 Base-Backbone interact. energy: -0.832 local terms energy: -226.902497 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -54.788 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -842.059947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.059947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.459947 (E_RNA) where: Base-Base interactions energy: -482.847 where: short stacking energy: -197.822 Base-Backbone interact. energy: 2.409 local terms energy: -214.021838 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -737.084453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.084453 (E_RNA) where: Base-Base interactions energy: -412.770 where: short stacking energy: -151.861 Base-Backbone interact. energy: 1.002 local terms energy: -190.316447 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -31.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1066.012057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.012057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.012057 (E_RNA) where: Base-Base interactions energy: -649.105 where: short stacking energy: -252.377 Base-Backbone interact. energy: -1.214 local terms energy: -280.692481 where: bonds (distance) C4'-P energy: -50.759 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -71.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1041.141317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.141317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.941317 (E_RNA) where: Base-Base interactions energy: -599.454 where: short stacking energy: -264.112 Base-Backbone interact. energy: -0.452 local terms energy: -290.034948 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -56.391 flat angles C4'-P-C4' energy: -59.180 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1007.488206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.488206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.088206 (E_RNA) where: Base-Base interactions energy: -578.759 where: short stacking energy: -245.058 Base-Backbone interact. energy: -0.630 local terms energy: -278.699554 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -990.921036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.921036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.721036 (E_RNA) where: Base-Base interactions energy: -590.983 where: short stacking energy: -251.407 Base-Backbone interact. energy: -0.860 local terms energy: -247.877831 where: bonds (distance) C4'-P energy: -45.891 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -941.264829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.264829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.664829 (E_RNA) where: Base-Base interactions energy: -557.655 where: short stacking energy: -233.260 Base-Backbone interact. energy: -0.939 local terms energy: -235.070891 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -901.732252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.732252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.332252 (E_RNA) where: Base-Base interactions energy: -515.649 where: short stacking energy: -201.928 Base-Backbone interact. energy: -0.462 local terms energy: -236.220581 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -897.790250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.790250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.190250 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -209.933 Base-Backbone interact. energy: -0.952 local terms energy: -244.928615 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -827.790796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.790796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.390796 (E_RNA) where: Base-Base interactions energy: -455.137 where: short stacking energy: -173.796 Base-Backbone interact. energy: -0.117 local terms energy: -223.137571 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -814.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.099647 (E_RNA) where: Base-Base interactions energy: -480.708 where: short stacking energy: -205.081 Base-Backbone interact. energy: 0.351 local terms energy: -184.743054 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -50.301 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -727.782187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.782187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.782187 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.562 local terms energy: -180.883328 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1070.308277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.308277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.508277 (E_RNA) where: Base-Base interactions energy: -653.146 where: short stacking energy: -259.122 Base-Backbone interact. energy: 0.345 local terms energy: -280.707179 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -45.628 tors. eta vs tors. theta energy: -69.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1031.362447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.362447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.562447 (E_RNA) where: Base-Base interactions energy: -608.691 where: short stacking energy: -239.949 Base-Backbone interact. energy: 3.637 local terms energy: -280.509074 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -59.438 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -75.348 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1013.893519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.893519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.293519 (E_RNA) where: Base-Base interactions energy: -592.539 where: short stacking energy: -241.812 Base-Backbone interact. energy: -0.487 local terms energy: -273.267840 where: bonds (distance) C4'-P energy: -61.353 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -985.035023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.035023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.435023 (E_RNA) where: Base-Base interactions energy: -571.814 where: short stacking energy: -236.866 Base-Backbone interact. energy: -0.433 local terms energy: -265.187846 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -954.319526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.319526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.919526 (E_RNA) where: Base-Base interactions energy: -547.873 where: short stacking energy: -244.983 Base-Backbone interact. energy: 2.576 local terms energy: -259.622329 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -70.433 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -898.438880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.438880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.438880 (E_RNA) where: Base-Base interactions energy: -499.440 where: short stacking energy: -213.065 Base-Backbone interact. energy: -0.202 local terms energy: -254.796792 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -65.575 Dist. restrs. and SS energy: -144.000 (S_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: -866.878807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.878807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.078807 (E_RNA) where: Base-Base interactions energy: -496.893 where: short stacking energy: -204.055 Base-Backbone interact. energy: -1.292 local terms energy: -222.893807 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -854.801005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.001005 (E_RNA) where: Base-Base interactions energy: -505.792 where: short stacking energy: -215.017 Base-Backbone interact. energy: -0.879 local terms energy: -202.329945 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -825.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.607413 (E_RNA) where: Base-Base interactions energy: -468.250 where: short stacking energy: -179.443 Base-Backbone interact. energy: -0.092 local terms energy: -207.264992 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -721.011685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.011685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.011685 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -159.319 Base-Backbone interact. energy: 2.092 local terms energy: -198.714285 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1083.685235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.685235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.885235 (E_RNA) where: Base-Base interactions energy: -646.536 where: short stacking energy: -269.775 Base-Backbone interact. energy: -1.549 local terms energy: -298.800868 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -79.793 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1030.364875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.364875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.164875 (E_RNA) where: Base-Base interactions energy: -618.765 where: short stacking energy: -249.263 Base-Backbone interact. energy: 0.167 local terms energy: -260.566081 where: bonds (distance) C4'-P energy: -54.431 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1053.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.490396 (E_RNA) where: Base-Base interactions energy: -625.898 where: short stacking energy: -252.884 Base-Backbone interact. energy: -1.148 local terms energy: -280.444922 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -61.025 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -970.599029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.599029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.399029 (E_RNA) where: Base-Base interactions energy: -547.239 where: short stacking energy: -254.785 Base-Backbone interact. energy: -0.895 local terms energy: -271.264971 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -76.378 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -934.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.926474 (E_RNA) where: Base-Base interactions energy: -527.940 where: short stacking energy: -216.746 Base-Backbone interact. energy: 0.905 local terms energy: -255.890518 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -901.014654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.014654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.814654 (E_RNA) where: Base-Base interactions energy: -516.329 where: short stacking energy: -200.833 Base-Backbone interact. energy: -0.489 local terms energy: -232.996722 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -53.759 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -852.343362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.343362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.943362 (E_RNA) where: Base-Base interactions energy: -489.925 where: short stacking energy: -196.707 Base-Backbone interact. energy: 1.160 local terms energy: -214.178227 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -863.876715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.876715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.076715 (E_RNA) where: Base-Base interactions energy: -490.880 where: short stacking energy: -185.460 Base-Backbone interact. energy: -1.523 local terms energy: -225.673998 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -788.994235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.994235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.794235 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -167.723 Base-Backbone interact. energy: 1.584 local terms energy: -199.975391 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -737.308998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.308998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708998 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -172.400 Base-Backbone interact. energy: -2.792 local terms energy: -186.385599 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1060.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.226686 (E_RNA) where: Base-Base interactions energy: -644.599 where: short stacking energy: -261.674 Base-Backbone interact. energy: -0.991 local terms energy: -277.636006 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -78.253 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1033.236396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.236396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.036396 (E_RNA) where: Base-Base interactions energy: -593.573 where: short stacking energy: -245.343 Base-Backbone interact. energy: -0.417 local terms energy: -288.046475 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -985.484824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.484824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.484824 (E_RNA) where: Base-Base interactions energy: -583.906 where: short stacking energy: -254.638 Base-Backbone interact. energy: -0.742 local terms energy: -256.836589 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -60.361 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -68.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1006.807743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.807743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.407743 (E_RNA) where: Base-Base interactions energy: -578.558 where: short stacking energy: -234.570 Base-Backbone interact. energy: -1.659 local terms energy: -277.190881 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -68.546 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -943.958346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.958346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.158346 (E_RNA) where: Base-Base interactions energy: -537.724 where: short stacking energy: -207.409 Base-Backbone interact. energy: 2.050 local terms energy: -262.484844 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -44.837 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -916.325946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.325946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.725946 (E_RNA) where: Base-Base interactions energy: -522.125 where: short stacking energy: -214.244 Base-Backbone interact. energy: 0.951 local terms energy: -247.551670 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -54.189 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -867.778869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.778869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.378869 (E_RNA) where: Base-Base interactions energy: -503.585 where: short stacking energy: -208.998 Base-Backbone interact. energy: -1.457 local terms energy: -222.336791 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.296 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -806.888756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.888756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.488756 (E_RNA) where: Base-Base interactions energy: -458.894 where: short stacking energy: -166.350 Base-Backbone interact. energy: -1.210 local terms energy: -197.385103 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -762.308645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.308645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.108645 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -160.359 Base-Backbone interact. energy: -1.402 local terms energy: -176.704761 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -802.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.184507 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -170.271 Base-Backbone interact. energy: 0.371 local terms energy: -230.804917 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: -140.400 (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: 171 Temperature: 0.900000 Total energy: -1063.089038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.089038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.289038 (E_RNA) where: Base-Base interactions energy: -644.963 where: short stacking energy: -257.380 Base-Backbone interact. energy: -0.852 local terms energy: -280.474489 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -57.497 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1038.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.082556 (E_RNA) where: Base-Base interactions energy: -618.065 where: short stacking energy: -255.233 Base-Backbone interact. energy: -0.435 local terms energy: -268.582139 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -991.397640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.397640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.197640 (E_RNA) where: Base-Base interactions energy: -552.754 where: short stacking energy: -242.334 Base-Backbone interact. energy: -1.898 local terms energy: -285.545434 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -60.001 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -74.927 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1023.041431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.041431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.641431 (E_RNA) where: Base-Base interactions energy: -608.218 where: short stacking energy: -239.488 Base-Backbone interact. energy: -0.837 local terms energy: -264.586467 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -932.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.926784 (E_RNA) where: Base-Base interactions energy: -537.463 where: short stacking energy: -228.482 Base-Backbone interact. energy: -0.603 local terms energy: -242.860489 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -902.164526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.164526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.564526 (E_RNA) where: Base-Base interactions energy: -527.680 where: short stacking energy: -209.072 Base-Backbone interact. energy: -1.687 local terms energy: -225.197173 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -863.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.333526 (E_RNA) where: Base-Base interactions energy: -506.266 where: short stacking energy: -212.689 Base-Backbone interact. energy: -0.199 local terms energy: -207.868306 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -821.851098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.851098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.451098 (E_RNA) where: Base-Base interactions energy: -461.612 where: short stacking energy: -180.453 Base-Backbone interact. energy: 5.419 local terms energy: -216.258103 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -44.559 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -790.961936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.961936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.361936 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -149.866 Base-Backbone interact. energy: 3.077 local terms energy: -204.842144 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -774.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.627666 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -159.093 Base-Backbone interact. energy: 1.366 local terms energy: -204.459042 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1073.315335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.315335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.315335 (E_RNA) where: Base-Base interactions energy: -642.709 where: short stacking energy: -270.040 Base-Backbone interact. energy: -0.071 local terms energy: -295.535054 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -76.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1024.240241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.240241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.840241 (E_RNA) where: Base-Base interactions energy: -597.074 where: short stacking energy: -244.539 Base-Backbone interact. energy: 0.371 local terms energy: -278.137005 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1027.307966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.307966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.107966 (E_RNA) where: Base-Base interactions energy: -608.958 where: short stacking energy: -249.423 Base-Backbone interact. energy: -1.463 local terms energy: -274.687142 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -993.530441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.530441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.130441 (E_RNA) where: Base-Base interactions energy: -578.157 where: short stacking energy: -250.080 Base-Backbone interact. energy: 0.025 local terms energy: -265.998216 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -917.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.443248 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -220.040 Base-Backbone interact. energy: -1.468 local terms energy: -238.732113 where: bonds (distance) C4'-P energy: -58.597 bonds (distance) P-C4' energy: -45.608 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -56.865 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -939.307404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.307404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.107404 (E_RNA) where: Base-Base interactions energy: -560.746 where: short stacking energy: -236.363 Base-Backbone interact. energy: -1.250 local terms energy: -235.111065 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -60.618 Dist. restrs. and SS energy: -142.200 (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: 172 Temperature: 1.200000 Total energy: -891.897680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.897680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.497680 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -204.670 Base-Backbone interact. energy: -0.100 local terms energy: -233.918978 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -837.973771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.973771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973771 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -191.679 Base-Backbone interact. energy: 0.723 local terms energy: -213.935233 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -144.000 (S_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: 172 Temperature: 1.300000 Total energy: -776.136294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.136294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.536294 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -164.967 Base-Backbone interact. energy: -1.622 local terms energy: -196.079675 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -770.396861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.396861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.796861 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -155.228 Base-Backbone interact. energy: -1.286 local terms energy: -202.824137 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1060.537149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.537149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.537149 (E_RNA) where: Base-Base interactions energy: -643.924 where: short stacking energy: -253.146 Base-Backbone interact. energy: -1.219 local terms energy: -280.394176 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1037.622757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.622757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.222757 (E_RNA) where: Base-Base interactions energy: -604.077 where: short stacking energy: -244.458 Base-Backbone interact. energy: -1.013 local terms energy: -283.132820 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -43.512 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1025.034138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.034138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.834138 (E_RNA) where: Base-Base interactions energy: -593.815 where: short stacking energy: -247.663 Base-Backbone interact. energy: -2.551 local terms energy: -277.468426 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -952.254136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.254136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.654136 (E_RNA) where: Base-Base interactions energy: -553.214 where: short stacking energy: -234.278 Base-Backbone interact. energy: -0.499 local terms energy: -250.940812 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -952.756308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.556308 (E_RNA) where: Base-Base interactions energy: -557.169 where: short stacking energy: -243.608 Base-Backbone interact. energy: -0.874 local terms energy: -243.512672 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -72.220 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -952.503955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.503955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.903955 (E_RNA) where: Base-Base interactions energy: -561.337 where: short stacking energy: -234.793 Base-Backbone interact. energy: 0.379 local terms energy: -243.945491 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -891.952697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.952697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.552697 (E_RNA) where: Base-Base interactions energy: -499.833 where: short stacking energy: -213.479 Base-Backbone interact. energy: 0.798 local terms energy: -243.517458 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -835.790807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.790807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.390807 (E_RNA) where: Base-Base interactions energy: -476.579 where: short stacking energy: -193.756 Base-Backbone interact. energy: 0.213 local terms energy: -210.024408 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -821.767701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.767701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.167701 (E_RNA) where: Base-Base interactions energy: -467.441 where: short stacking energy: -197.602 Base-Backbone interact. energy: -1.402 local terms energy: -205.324754 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -741.282421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.282421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082421 (E_RNA) where: Base-Base interactions energy: -412.339 where: short stacking energy: -147.782 Base-Backbone interact. energy: -2.816 local terms energy: -183.926892 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1065.840427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.840427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.640427 (E_RNA) where: Base-Base interactions energy: -627.534 where: short stacking energy: -269.789 Base-Backbone interact. energy: -0.864 local terms energy: -286.242129 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -60.240 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -81.796 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1052.257440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.257440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.257440 (E_RNA) where: Base-Base interactions energy: -623.527 where: short stacking energy: -256.708 Base-Backbone interact. energy: -1.211 local terms energy: -292.519347 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -76.249 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -988.967380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.967380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.367380 (E_RNA) where: Base-Base interactions energy: -569.837 where: short stacking energy: -223.038 Base-Backbone interact. energy: -1.041 local terms energy: -270.489414 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -70.767 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -941.452801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.452801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.052801 (E_RNA) where: Base-Base interactions energy: -542.991 where: short stacking energy: -239.285 Base-Backbone interact. energy: -1.278 local terms energy: -247.783287 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -955.702427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.702427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.502427 (E_RNA) where: Base-Base interactions energy: -552.599 where: short stacking energy: -219.301 Base-Backbone interact. energy: -1.929 local terms energy: -249.973954 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -939.506966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.506966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.506966 (E_RNA) where: Base-Base interactions energy: -563.175 where: short stacking energy: -234.384 Base-Backbone interact. energy: -0.607 local terms energy: -231.725161 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -909.768485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.768485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.568485 (E_RNA) where: Base-Base interactions energy: -518.743 where: short stacking energy: -222.217 Base-Backbone interact. energy: -1.103 local terms energy: -247.722622 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -59.482 Dist. restrs. and SS energy: -142.200 (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: 174 Temperature: 1.250000 Total energy: -825.345568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.345568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.945568 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -173.600 Base-Backbone interact. energy: 1.926 local terms energy: -218.437742 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -41.797 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -830.812297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.812297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.212297 (E_RNA) where: Base-Base interactions energy: -454.371 where: short stacking energy: -182.980 Base-Backbone interact. energy: -2.204 local terms energy: -226.637031 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -769.774753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.774753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.174753 (E_RNA) where: Base-Base interactions energy: -444.835 where: short stacking energy: -156.147 Base-Backbone interact. energy: -2.701 local terms energy: -174.638698 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1047.192420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.192420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.992420 (E_RNA) where: Base-Base interactions energy: -613.830 where: short stacking energy: -260.053 Base-Backbone interact. energy: 1.408 local terms energy: -283.570494 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -61.020 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -74.593 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1048.598515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.598515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.598515 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -245.818 Base-Backbone interact. energy: -0.041 local terms energy: -293.141782 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -63.230 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -995.848776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.848776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.648776 (E_RNA) where: Base-Base interactions energy: -566.556 where: short stacking energy: -240.035 Base-Backbone interact. energy: 0.017 local terms energy: -278.109869 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -994.963831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.963831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.163831 (E_RNA) where: Base-Base interactions energy: -563.933 where: short stacking energy: -245.721 Base-Backbone interact. energy: 0.240 local terms energy: -285.470331 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -74.251 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -902.468671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.468671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.268671 (E_RNA) where: Base-Base interactions energy: -498.022 where: short stacking energy: -214.861 Base-Backbone interact. energy: 0.241 local terms energy: -253.487241 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -58.634 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -905.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.152539 (E_RNA) where: Base-Base interactions energy: -518.084 where: short stacking energy: -212.527 Base-Backbone interact. energy: 1.351 local terms energy: -239.419262 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -881.901838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.901838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.101838 (E_RNA) where: Base-Base interactions energy: -496.804 where: short stacking energy: -202.005 Base-Backbone interact. energy: 0.439 local terms energy: -239.736419 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -847.632492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.632492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.032492 (E_RNA) where: Base-Base interactions energy: -472.545 where: short stacking energy: -192.544 Base-Backbone interact. energy: 1.541 local terms energy: -229.029076 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -32.818 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -775.128606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.128606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.928606 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -156.168 Base-Backbone interact. energy: -1.708 local terms energy: -185.913623 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -767.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.673068 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -154.836 Base-Backbone interact. energy: -1.419 local terms energy: -191.950785 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1051.792607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.792607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.592607 (E_RNA) where: Base-Base interactions energy: -594.414 where: short stacking energy: -255.839 Base-Backbone interact. energy: 0.753 local terms energy: -306.932077 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -78.603 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1027.727463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.727463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.727463 (E_RNA) where: Base-Base interactions energy: -609.542 where: short stacking energy: -253.696 Base-Backbone interact. energy: 1.464 local terms energy: -284.648724 where: bonds (distance) C4'-P energy: -53.632 bonds (distance) P-C4' energy: -54.073 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1010.297833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.297833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.097833 (E_RNA) where: Base-Base interactions energy: -578.950 where: short stacking energy: -252.798 Base-Backbone interact. energy: 0.325 local terms energy: -280.473275 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -55.244 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -77.509 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -982.722246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.722246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.322246 (E_RNA) where: Base-Base interactions energy: -562.414 where: short stacking energy: -238.750 Base-Backbone interact. energy: -1.378 local terms energy: -269.530431 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -54.766 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -926.549141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.549141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.949141 (E_RNA) where: Base-Base interactions energy: -504.438 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.426 local terms energy: -274.085646 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -883.980520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.980520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.380520 (E_RNA) where: Base-Base interactions energy: -499.152 where: short stacking energy: -207.049 Base-Backbone interact. energy: -0.522 local terms energy: -236.706019 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -54.882 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -878.955789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.955789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.955789 (E_RNA) where: Base-Base interactions energy: -492.431 where: short stacking energy: -204.853 Base-Backbone interact. energy: -1.060 local terms energy: -241.464066 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -846.296252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.296252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.296252 (E_RNA) where: Base-Base interactions energy: -489.289 where: short stacking energy: -196.586 Base-Backbone interact. energy: -0.869 local terms energy: -212.138274 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -770.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.590720 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -173.203 Base-Backbone interact. energy: -1.234 local terms energy: -190.936468 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -773.248517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.248517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.848517 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -154.576 Base-Backbone interact. energy: -1.287 local terms energy: -188.827155 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1072.116546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.116546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.916546 (E_RNA) where: Base-Base interactions energy: -634.951 where: short stacking energy: -275.170 Base-Backbone interact. energy: -0.866 local terms energy: -294.100231 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -1042.423834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.423834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.223834 (E_RNA) where: Base-Base interactions energy: -611.072 where: short stacking energy: -269.709 Base-Backbone interact. energy: -0.915 local terms energy: -279.236736 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -60.121 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1024.724689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.724689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.924689 (E_RNA) where: Base-Base interactions energy: -619.342 where: short stacking energy: -257.079 Base-Backbone interact. energy: -0.033 local terms energy: -268.550089 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -61.268 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -78.411 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -946.857702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.857702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.457702 (E_RNA) where: Base-Base interactions energy: -544.394 where: short stacking energy: -244.574 Base-Backbone interact. energy: 3.157 local terms energy: -256.220862 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -72.068 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -980.236709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.236709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.036709 (E_RNA) where: Base-Base interactions energy: -562.596 where: short stacking energy: -234.743 Base-Backbone interact. energy: 0.103 local terms energy: -266.543666 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -73.389 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -930.719337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.719337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.119337 (E_RNA) where: Base-Base interactions energy: -523.129 where: short stacking energy: -217.538 Base-Backbone interact. energy: -1.296 local terms energy: -258.694453 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -57.300 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -847.685930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.685930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.685930 (E_RNA) where: Base-Base interactions energy: -486.137 where: short stacking energy: -189.621 Base-Backbone interact. energy: -1.460 local terms energy: -216.089135 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -825.712064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.712064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.512064 (E_RNA) where: Base-Base interactions energy: -464.949 where: short stacking energy: -187.901 Base-Backbone interact. energy: -2.336 local terms energy: -216.227359 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -836.333816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.333816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.133816 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -207.559 Base-Backbone interact. energy: 0.840 local terms energy: -212.889653 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -783.660532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.660532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.260532 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.569 local terms energy: -202.821383 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1067.039541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.039541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.639541 (E_RNA) where: Base-Base interactions energy: -639.651 where: short stacking energy: -262.174 Base-Backbone interact. energy: -0.629 local terms energy: -277.358855 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -65.606 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -81.613 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1036.613611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.613611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.213611 (E_RNA) where: Base-Base interactions energy: -616.339 where: short stacking energy: -262.050 Base-Backbone interact. energy: 2.399 local terms energy: -273.273367 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -66.386 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1042.974274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.974274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.974274 (E_RNA) where: Base-Base interactions energy: -631.999 where: short stacking energy: -261.782 Base-Backbone interact. energy: -1.291 local terms energy: -274.684172 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -76.848 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -978.181944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.181944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.981944 (E_RNA) where: Base-Base interactions energy: -564.921 where: short stacking energy: -241.167 Base-Backbone interact. energy: -0.030 local terms energy: -262.031366 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -978.661215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.661215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.461215 (E_RNA) where: Base-Base interactions energy: -573.660 where: short stacking energy: -241.118 Base-Backbone interact. energy: -0.300 local terms energy: -253.501137 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -71.787 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -898.178372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.178372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.778372 (E_RNA) where: Base-Base interactions energy: -509.932 where: short stacking energy: -211.816 Base-Backbone interact. energy: -0.982 local terms energy: -237.864663 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -839.262480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.262480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.662480 (E_RNA) where: Base-Base interactions energy: -483.279 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.151 local terms energy: -208.232334 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -830.342992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.342992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.742992 (E_RNA) where: Base-Base interactions energy: -470.001 where: short stacking energy: -177.132 Base-Backbone interact. energy: -2.920 local terms energy: -209.822299 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -839.915357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.915357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.315357 (E_RNA) where: Base-Base interactions energy: -482.173 where: short stacking energy: -192.584 Base-Backbone interact. energy: -0.315 local terms energy: -218.826795 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -753.395942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.395942 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -152.622 Base-Backbone interact. energy: -2.037 local terms energy: -193.842563 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1068.664626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.664626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.464626 (E_RNA) where: Base-Base interactions energy: -634.183 where: short stacking energy: -252.468 Base-Backbone interact. energy: 2.395 local terms energy: -285.677308 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1047.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.142793 (E_RNA) where: Base-Base interactions energy: -628.711 where: short stacking energy: -250.988 Base-Backbone interact. energy: 0.846 local terms energy: -272.278044 where: bonds (distance) C4'-P energy: -52.066 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -57.119 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1018.970593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.970593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.770593 (E_RNA) where: Base-Base interactions energy: -621.889 where: short stacking energy: -265.470 Base-Backbone interact. energy: 0.914 local terms energy: -264.795938 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -58.891 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -983.461007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.461007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.261007 (E_RNA) where: Base-Base interactions energy: -567.912 where: short stacking energy: -248.372 Base-Backbone interact. energy: 1.678 local terms energy: -275.026891 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -142.200 (S_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: 179 Temperature: 1.100000 Total energy: -964.999394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.999394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.799394 (E_RNA) where: Base-Base interactions energy: -558.605 where: short stacking energy: -234.154 Base-Backbone interact. energy: -0.163 local terms energy: -255.031646 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -69.201 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -931.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.601331 (E_RNA) where: Base-Base interactions energy: -553.285 where: short stacking energy: -226.649 Base-Backbone interact. energy: 3.452 local terms energy: -231.768690 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -840.893686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.893686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.693686 (E_RNA) where: Base-Base interactions energy: -473.472 where: short stacking energy: -189.899 Base-Backbone interact. energy: -2.438 local terms energy: -213.782934 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -845.668460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.668460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.068460 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -191.287 Base-Backbone interact. energy: -0.558 local terms energy: -231.347072 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -794.018446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.018446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.218446 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -184.857 Base-Backbone interact. energy: -1.481 local terms energy: -205.046465 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -793.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184001 (E_RNA) where: Base-Base interactions energy: -454.992 where: short stacking energy: -160.676 Base-Backbone interact. energy: 2.789 local terms energy: -189.981046 where: bonds (distance) C4'-P energy: -43.232 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1069.657456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.657456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.457456 (E_RNA) where: Base-Base interactions energy: -653.326 where: short stacking energy: -255.459 Base-Backbone interact. energy: 0.380 local terms energy: -265.512246 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -73.561 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1037.077588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.077588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.877588 (E_RNA) where: Base-Base interactions energy: -614.944 where: short stacking energy: -261.071 Base-Backbone interact. energy: -0.791 local terms energy: -270.143229 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -75.826 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1025.122080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.922080 (E_RNA) where: Base-Base interactions energy: -592.035 where: short stacking energy: -257.456 Base-Backbone interact. energy: -0.188 local terms energy: -281.699269 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -62.318 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -79.631 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1015.653153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.653153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.653153 (E_RNA) where: Base-Base interactions energy: -620.752 where: short stacking energy: -250.137 Base-Backbone interact. energy: -1.050 local terms energy: -258.851306 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -78.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -935.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.955012 (E_RNA) where: Base-Base interactions energy: -547.138 where: short stacking energy: -216.458 Base-Backbone interact. energy: -0.750 local terms energy: -242.067427 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -66.604 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -907.540602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.540602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.140602 (E_RNA) where: Base-Base interactions energy: -511.445 where: short stacking energy: -210.914 Base-Backbone interact. energy: -0.809 local terms energy: -245.886086 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -57.984 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -879.335644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.335644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.535644 (E_RNA) where: Base-Base interactions energy: -499.348 where: short stacking energy: -203.289 Base-Backbone interact. energy: -1.505 local terms energy: -232.683180 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -817.328636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.328636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.728636 (E_RNA) where: Base-Base interactions energy: -465.384 where: short stacking energy: -185.704 Base-Backbone interact. energy: -0.406 local terms energy: -203.939114 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -42.321 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -801.493901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.493901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.493901 (E_RNA) where: Base-Base interactions energy: -451.895 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.858 local terms energy: -204.740623 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: -144.000 (S_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: 180 Temperature: 1.350000 Total energy: -767.582711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.582711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.782711 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -170.999 Base-Backbone interact. energy: -0.302 local terms energy: -190.248900 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1066.425060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.425060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.225060 (E_RNA) where: Base-Base interactions energy: -633.509 where: short stacking energy: -258.221 Base-Backbone interact. energy: -0.931 local terms energy: -280.785333 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1044.758971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.758971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.358971 (E_RNA) where: Base-Base interactions energy: -611.835 where: short stacking energy: -262.991 Base-Backbone interact. energy: -0.526 local terms energy: -282.997841 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1002.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.964565 (E_RNA) where: Base-Base interactions energy: -592.989 where: short stacking energy: -248.792 Base-Backbone interact. energy: -1.883 local terms energy: -256.092295 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -968.895958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.895958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.695958 (E_RNA) where: Base-Base interactions energy: -560.654 where: short stacking energy: -238.939 Base-Backbone interact. energy: 0.589 local terms energy: -257.630704 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -982.269194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.469194 (E_RNA) where: Base-Base interactions energy: -593.529 where: short stacking energy: -227.024 Base-Backbone interact. energy: -0.537 local terms energy: -251.403214 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -898.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.884593 (E_RNA) where: Base-Base interactions energy: -509.413 where: short stacking energy: -204.094 Base-Backbone interact. energy: -1.898 local terms energy: -237.573189 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -40.497 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -876.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.256878 (E_RNA) where: Base-Base interactions energy: -502.130 where: short stacking energy: -209.224 Base-Backbone interact. energy: 3.726 local terms energy: -231.853389 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -54.393 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -851.498455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.498455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.698455 (E_RNA) where: Base-Base interactions energy: -467.407 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.879 local terms energy: -237.412180 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -790.001715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.001715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.801715 (E_RNA) where: Base-Base interactions energy: -455.906 where: short stacking energy: -187.903 Base-Backbone interact. energy: 7.805 local terms energy: -199.701028 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: -142.200 (S_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: 181 Temperature: 1.350000 Total energy: -782.174582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.174582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.774582 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -174.357 Base-Backbone interact. energy: 1.543 local terms energy: -210.939757 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -46.825 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1049.033215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.033215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.633215 (E_RNA) where: Base-Base interactions energy: -608.144 where: short stacking energy: -261.387 Base-Backbone interact. energy: -0.536 local terms energy: -290.952946 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -58.206 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -45.566 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1052.408908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.408908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.208908 (E_RNA) where: Base-Base interactions energy: -606.506 where: short stacking energy: -254.537 Base-Backbone interact. energy: -0.511 local terms energy: -294.191586 where: bonds (distance) C4'-P energy: -59.800 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -84.342 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1010.657914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.657914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.057914 (E_RNA) where: Base-Base interactions energy: -575.831 where: short stacking energy: -242.886 Base-Backbone interact. energy: -1.786 local terms energy: -285.440107 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -45.324 tors. eta vs tors. theta energy: -76.145 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -959.801760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.801760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.201760 (E_RNA) where: Base-Base interactions energy: -550.074 where: short stacking energy: -238.643 Base-Backbone interact. energy: -0.305 local terms energy: -261.822671 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -988.276899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.276899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.476899 (E_RNA) where: Base-Base interactions energy: -612.444 where: short stacking energy: -236.010 Base-Backbone interact. energy: 1.085 local terms energy: -240.117742 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -897.743082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.743082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.943082 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -222.817 Base-Backbone interact. energy: 2.022 local terms energy: -231.122360 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -45.039 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -843.894815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.894815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.494815 (E_RNA) where: Base-Base interactions energy: -466.797 where: short stacking energy: -197.510 Base-Backbone interact. energy: -1.027 local terms energy: -226.670864 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -879.874696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.874696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.674696 (E_RNA) where: Base-Base interactions energy: -512.679 where: short stacking energy: -208.625 Base-Backbone interact. energy: 1.093 local terms energy: -217.089250 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -821.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.271718 (E_RNA) where: Base-Base interactions energy: -456.717 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.897 local terms energy: -212.657836 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -829.641245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.641245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.441245 (E_RNA) where: Base-Base interactions energy: -459.192 where: short stacking energy: -198.565 Base-Backbone interact. energy: 0.496 local terms energy: -219.744858 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1060.464551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.864551 (E_RNA) where: Base-Base interactions energy: -625.535 where: short stacking energy: -267.471 Base-Backbone interact. energy: -1.238 local terms energy: -286.091068 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -77.044 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1060.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.643614 (E_RNA) where: Base-Base interactions energy: -627.653 where: short stacking energy: -250.148 Base-Backbone interact. energy: -1.788 local terms energy: -281.202457 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -58.859 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -39.879 tors. eta vs tors. theta energy: -75.664 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1005.780262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.780262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.980262 (E_RNA) where: Base-Base interactions energy: -593.712 where: short stacking energy: -264.107 Base-Backbone interact. energy: 0.103 local terms energy: -266.370720 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1026.503776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.503776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.503776 (E_RNA) where: Base-Base interactions energy: -628.728 where: short stacking energy: -248.608 Base-Backbone interact. energy: -0.923 local terms energy: -261.852884 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -69.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -936.115411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.115411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.515411 (E_RNA) where: Base-Base interactions energy: -532.862 where: short stacking energy: -222.550 Base-Backbone interact. energy: 1.990 local terms energy: -257.643501 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -896.968552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.968552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.768552 (E_RNA) where: Base-Base interactions energy: -516.120 where: short stacking energy: -212.042 Base-Backbone interact. energy: -1.184 local terms energy: -228.464482 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -874.309005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.309005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.909005 (E_RNA) where: Base-Base interactions energy: -483.236 where: short stacking energy: -195.435 Base-Backbone interact. energy: -2.335 local terms energy: -239.337785 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -848.059670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.459670 (E_RNA) where: Base-Base interactions energy: -474.350 where: short stacking energy: -186.517 Base-Backbone interact. energy: 0.806 local terms energy: -226.915530 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -852.169507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.169507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.969507 (E_RNA) where: Base-Base interactions energy: -474.481 where: short stacking energy: -182.440 Base-Backbone interact. energy: -0.162 local terms energy: -235.325934 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -786.986560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.586560 (E_RNA) where: Base-Base interactions energy: -423.710 where: short stacking energy: -184.970 Base-Backbone interact. energy: 4.364 local terms energy: -227.240172 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1046.205276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.205276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.805276 (E_RNA) where: Base-Base interactions energy: -611.882 where: short stacking energy: -264.596 Base-Backbone interact. energy: -0.254 local terms energy: -284.669620 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -54.648 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1027.764576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.764576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.364576 (E_RNA) where: Base-Base interactions energy: -602.265 where: short stacking energy: -257.722 Base-Backbone interact. energy: 0.202 local terms energy: -276.301250 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -80.045 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1022.586541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.586541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.586541 (E_RNA) where: Base-Base interactions energy: -622.890 where: short stacking energy: -243.788 Base-Backbone interact. energy: 0.431 local terms energy: -265.127914 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -60.907 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -73.061 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -988.374681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.374681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.374681 (E_RNA) where: Base-Base interactions energy: -564.357 where: short stacking energy: -243.688 Base-Backbone interact. energy: -2.692 local terms energy: -277.325629 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -69.962 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -905.054670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.054670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.854670 (E_RNA) where: Base-Base interactions energy: -523.649 where: short stacking energy: -234.496 Base-Backbone interact. energy: 1.420 local terms energy: -240.625131 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -908.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.836295 (E_RNA) where: Base-Base interactions energy: -517.146 where: short stacking energy: -210.466 Base-Backbone interact. energy: -0.707 local terms energy: -242.983198 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -897.475177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.475177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.275177 (E_RNA) where: Base-Base interactions energy: -514.105 where: short stacking energy: -214.604 Base-Backbone interact. energy: -2.750 local terms energy: -238.419944 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: -142.200 (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: 184 Temperature: 1.250000 Total energy: -821.245558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.245558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.645558 (E_RNA) where: Base-Base interactions energy: -451.972 where: short stacking energy: -181.964 Base-Backbone interact. energy: -1.071 local terms energy: -220.602221 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -771.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.064373 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -178.959 Base-Backbone interact. energy: -1.178 local terms energy: -190.725986 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -722.146962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.346962 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -167.494 Base-Backbone interact. energy: 6.202 local terms energy: -183.601676 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1065.056511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.056511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.656511 (E_RNA) where: Base-Base interactions energy: -631.236 where: short stacking energy: -259.438 Base-Backbone interact. energy: -0.859 local terms energy: -283.561700 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1039.110108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.110108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.110108 (E_RNA) where: Base-Base interactions energy: -634.310 where: short stacking energy: -241.549 Base-Backbone interact. energy: -3.155 local terms energy: -266.645004 where: bonds (distance) C4'-P energy: -52.879 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1012.973402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.973402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.773402 (E_RNA) where: Base-Base interactions energy: -591.251 where: short stacking energy: -254.896 Base-Backbone interact. energy: -0.520 local terms energy: -270.002070 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -42.132 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -971.835167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.835167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.435167 (E_RNA) where: Base-Base interactions energy: -547.208 where: short stacking energy: -235.259 Base-Backbone interact. energy: -1.102 local terms energy: -274.125179 where: bonds (distance) C4'-P energy: -48.026 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -77.655 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -930.288872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.288872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.888872 (E_RNA) where: Base-Base interactions energy: -531.242 where: short stacking energy: -224.871 Base-Backbone interact. energy: 0.271 local terms energy: -249.918029 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -946.324980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.324980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.124980 (E_RNA) where: Base-Base interactions energy: -547.951 where: short stacking energy: -235.949 Base-Backbone interact. energy: -0.798 local terms energy: -246.376286 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -862.949201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.949201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.549201 (E_RNA) where: Base-Base interactions energy: -468.667 where: short stacking energy: -194.435 Base-Backbone interact. energy: -1.650 local terms energy: -243.232416 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -833.866065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.866065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.866065 (E_RNA) where: Base-Base interactions energy: -476.370 where: short stacking energy: -186.961 Base-Backbone interact. energy: -1.982 local terms energy: -211.514616 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -779.837569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.837569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.837569 (E_RNA) where: Base-Base interactions energy: -450.259 where: short stacking energy: -182.662 Base-Backbone interact. energy: -1.218 local terms energy: -193.360215 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -753.862251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.862251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.062251 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -160.210 Base-Backbone interact. energy: 0.680 local terms energy: -201.805900 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1065.382981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.382981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.182981 (E_RNA) where: Base-Base interactions energy: -631.517 where: short stacking energy: -253.712 Base-Backbone interact. energy: -1.606 local terms energy: -281.060223 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1043.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.370818 (E_RNA) where: Base-Base interactions energy: -635.095 where: short stacking energy: -238.188 Base-Backbone interact. energy: -1.794 local terms energy: -268.482028 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -68.359 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1010.270194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.270194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.070194 (E_RNA) where: Base-Base interactions energy: -594.276 where: short stacking energy: -246.014 Base-Backbone interact. energy: -0.386 local terms energy: -264.408179 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -998.922195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.922195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.522195 (E_RNA) where: Base-Base interactions energy: -575.990 where: short stacking energy: -254.476 Base-Backbone interact. energy: -1.015 local terms energy: -272.516389 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -70.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -927.408647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.408647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.208647 (E_RNA) where: Base-Base interactions energy: -525.274 where: short stacking energy: -228.417 Base-Backbone interact. energy: 0.059 local terms energy: -250.993023 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -916.694375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.694375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.294375 (E_RNA) where: Base-Base interactions energy: -524.324 where: short stacking energy: -221.709 Base-Backbone interact. energy: -0.430 local terms energy: -242.539633 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -871.358723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.358723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.758723 (E_RNA) where: Base-Base interactions energy: -526.155 where: short stacking energy: -182.016 Base-Backbone interact. energy: 1.951 local terms energy: -199.554393 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -846.670432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.670432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.870432 (E_RNA) where: Base-Base interactions energy: -468.104 where: short stacking energy: -197.841 Base-Backbone interact. energy: -1.501 local terms energy: -231.265703 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -38.512 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -795.040663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.040663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.840663 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -173.966 Base-Backbone interact. energy: -1.283 local terms energy: -225.636681 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -738.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.726391 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -174.854 Base-Backbone interact. energy: 2.470 local terms energy: -181.540791 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1071.988598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.388598 (E_RNA) where: Base-Base interactions energy: -623.455 where: short stacking energy: -266.642 Base-Backbone interact. energy: -0.980 local terms energy: -299.953142 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -59.622 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -86.107 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1024.131695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.131695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.531695 (E_RNA) where: Base-Base interactions energy: -588.023 where: short stacking energy: -257.841 Base-Backbone interact. energy: -1.727 local terms energy: -286.781297 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1045.304644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.304644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.104644 (E_RNA) where: Base-Base interactions energy: -638.872 where: short stacking energy: -249.761 Base-Backbone interact. energy: -1.415 local terms energy: -271.817580 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -59.724 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -967.627976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.627976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.227976 (E_RNA) where: Base-Base interactions energy: -560.472 where: short stacking energy: -248.570 Base-Backbone interact. energy: -0.599 local terms energy: -257.156783 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -68.410 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -937.138122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.138122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.738122 (E_RNA) where: Base-Base interactions energy: -535.117 where: short stacking energy: -226.502 Base-Backbone interact. energy: -0.836 local terms energy: -251.785031 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -60.364 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -875.938747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.938747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.138747 (E_RNA) where: Base-Base interactions energy: -492.935 where: short stacking energy: -193.268 Base-Backbone interact. energy: -0.822 local terms energy: -236.381334 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -889.352338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.352338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.752338 (E_RNA) where: Base-Base interactions energy: -503.366 where: short stacking energy: -207.192 Base-Backbone interact. energy: 0.264 local terms energy: -238.650829 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -859.438607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.438607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.238607 (E_RNA) where: Base-Base interactions energy: -480.837 where: short stacking energy: -199.100 Base-Backbone interact. energy: -0.081 local terms energy: -227.320269 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -60.040 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -774.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.386457 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -176.023 Base-Backbone interact. energy: 2.063 local terms energy: -205.677465 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -42.922 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -732.380076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.380076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980076 (E_RNA) where: Base-Base interactions energy: -412.630 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.413 local terms energy: -187.936976 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1064.151595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.151595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.951595 (E_RNA) where: Base-Base interactions energy: -628.720 where: short stacking energy: -264.183 Base-Backbone interact. energy: -2.312 local terms energy: -281.920093 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1015.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.086612 (E_RNA) where: Base-Base interactions energy: -575.654 where: short stacking energy: -246.917 Base-Backbone interact. energy: -0.953 local terms energy: -291.479261 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1041.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.201963 (E_RNA) where: Base-Base interactions energy: -632.993 where: short stacking energy: -245.777 Base-Backbone interact. energy: -0.727 local terms energy: -276.482149 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -957.037407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.037407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.437407 (E_RNA) where: Base-Base interactions energy: -537.452 where: short stacking energy: -233.825 Base-Backbone interact. energy: -0.905 local terms energy: -271.080872 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -934.956202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.956202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.156202 (E_RNA) where: Base-Base interactions energy: -539.218 where: short stacking energy: -209.347 Base-Backbone interact. energy: -0.645 local terms energy: -249.292498 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -60.366 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -55.063 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -899.725473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.725473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.325473 (E_RNA) where: Base-Base interactions energy: -522.367 where: short stacking energy: -214.143 Base-Backbone interact. energy: -1.380 local terms energy: -226.578957 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -885.327491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.327491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.727491 (E_RNA) where: Base-Base interactions energy: -522.846 where: short stacking energy: -208.632 Base-Backbone interact. energy: -1.254 local terms energy: -213.627460 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -55.433 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -853.412221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.412221 (E_RNA) where: Base-Base interactions energy: -488.402 where: short stacking energy: -196.110 Base-Backbone interact. energy: -1.016 local terms energy: -219.994613 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: -144.000 (S_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: 188 Temperature: 1.300000 Total energy: -749.651193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.651193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.251193 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.283 local terms energy: -214.829053 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -50.481 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -764.173287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.173287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.773287 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -174.426 Base-Backbone interact. energy: 1.752 local terms energy: -206.420491 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1059.840423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.840423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.440423 (E_RNA) where: Base-Base interactions energy: -629.381 where: short stacking energy: -253.872 Base-Backbone interact. energy: -1.319 local terms energy: -279.740915 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -58.308 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1058.380746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.380746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.580746 (E_RNA) where: Base-Base interactions energy: -638.692 where: short stacking energy: -258.833 Base-Backbone interact. energy: -1.465 local terms energy: -281.423603 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -74.894 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1013.136995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.136995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.936995 (E_RNA) where: Base-Base interactions energy: -574.860 where: short stacking energy: -240.032 Base-Backbone interact. energy: -0.844 local terms energy: -286.232902 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -69.614 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -952.642394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.642394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.442394 (E_RNA) where: Base-Base interactions energy: -543.424 where: short stacking energy: -235.189 Base-Backbone interact. energy: -0.351 local terms energy: -257.667775 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -58.073 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -931.639590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.639590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.039590 (E_RNA) where: Base-Base interactions energy: -541.787 where: short stacking energy: -213.791 Base-Backbone interact. energy: -1.218 local terms energy: -241.034846 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -909.352278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.352278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.552278 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -229.017 Base-Backbone interact. energy: 4.450 local terms energy: -238.563046 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -862.638467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.638467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.438467 (E_RNA) where: Base-Base interactions energy: -464.941 where: short stacking energy: -186.816 Base-Backbone interact. energy: -0.141 local terms energy: -246.356619 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -890.037941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.037941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.637941 (E_RNA) where: Base-Base interactions energy: -522.136 where: short stacking energy: -208.947 Base-Backbone interact. energy: 5.864 local terms energy: -224.365777 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -773.934107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.934107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534107 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -166.401 Base-Backbone interact. energy: 0.959 local terms energy: -188.801565 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. 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: -777.899744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.899744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699744 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -163.294 Base-Backbone interact. energy: 4.502 local terms energy: -218.295417 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1067.826876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.826876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.226876 (E_RNA) where: Base-Base interactions energy: -637.179 where: short stacking energy: -267.321 Base-Backbone interact. energy: -1.007 local terms energy: -291.040156 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -72.827 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1048.689656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.689656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.289656 (E_RNA) where: Base-Base interactions energy: -623.424 where: short stacking energy: -244.225 Base-Backbone interact. energy: -0.846 local terms energy: -275.020366 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1013.085026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.085026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.685026 (E_RNA) where: Base-Base interactions energy: -592.764 where: short stacking energy: -246.556 Base-Backbone interact. energy: -1.108 local terms energy: -269.813085 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -970.219895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.219895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.819895 (E_RNA) where: Base-Base interactions energy: -550.230 where: short stacking energy: -234.706 Base-Backbone interact. energy: -0.867 local terms energy: -269.722135 where: bonds (distance) C4'-P energy: -51.747 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -932.998192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.998192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.598192 (E_RNA) where: Base-Base interactions energy: -532.945 where: short stacking energy: -215.652 Base-Backbone interact. energy: 0.220 local terms energy: -250.872763 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -884.930012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.930012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.530012 (E_RNA) where: Base-Base interactions energy: -500.418 where: short stacking energy: -194.269 Base-Backbone interact. energy: -2.764 local terms energy: -232.347693 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -891.074447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.074447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674447 (E_RNA) where: Base-Base interactions energy: -524.391 where: short stacking energy: -222.776 Base-Backbone interact. energy: -0.562 local terms energy: -216.721427 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -871.926355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.926355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.126355 (E_RNA) where: Base-Base interactions energy: -501.855 where: short stacking energy: -206.053 Base-Backbone interact. energy: 0.062 local terms energy: -224.332521 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -819.758395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.758395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.158395 (E_RNA) where: Base-Base interactions energy: -465.855 where: short stacking energy: -189.886 Base-Backbone interact. energy: 3.038 local terms energy: -209.341389 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -737.852274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.852274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452274 (E_RNA) where: Base-Base interactions energy: -402.783 where: short stacking energy: -156.132 Base-Backbone interact. energy: 1.080 local terms energy: -204.749168 where: bonds (distance) C4'-P energy: -44.691 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1053.602770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.602770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.002770 (E_RNA) where: Base-Base interactions energy: -630.792 where: short stacking energy: -258.844 Base-Backbone interact. energy: -2.404 local terms energy: -281.807026 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -61.230 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1037.622816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.622816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.222816 (E_RNA) where: Base-Base interactions energy: -608.835 where: short stacking energy: -270.456 Base-Backbone interact. energy: -1.227 local terms energy: -278.160036 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1018.768070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.768070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.568070 (E_RNA) where: Base-Base interactions energy: -602.813 where: short stacking energy: -226.654 Base-Backbone interact. energy: 0.985 local terms energy: -265.740672 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -971.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.279574 (E_RNA) where: Base-Base interactions energy: -564.898 where: short stacking energy: -235.865 Base-Backbone interact. energy: -1.293 local terms energy: -256.088592 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -920.236488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.236488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.036488 (E_RNA) where: Base-Base interactions energy: -524.197 where: short stacking energy: -206.824 Base-Backbone interact. energy: -1.557 local terms energy: -243.282241 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -898.279805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.279805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.879805 (E_RNA) where: Base-Base interactions energy: -508.820 where: short stacking energy: -210.767 Base-Backbone interact. energy: -0.822 local terms energy: -239.237154 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -869.145932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.145932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.945932 (E_RNA) where: Base-Base interactions energy: -492.617 where: short stacking energy: -200.196 Base-Backbone interact. energy: -0.776 local terms energy: -224.552792 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -863.952396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.952396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.552396 (E_RNA) where: Base-Base interactions energy: -497.370 where: short stacking energy: -213.533 Base-Backbone interact. energy: -0.378 local terms energy: -216.805148 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -840.326078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.326078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.126078 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -186.298 Base-Backbone interact. energy: -0.257 local terms energy: -208.871616 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: -142.200 (S_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: 191 Temperature: 1.350000 Total energy: -740.976445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.976445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776445 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.333 local terms energy: -187.502299 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1087.470040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.470040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.870040 (E_RNA) where: Base-Base interactions energy: -660.551 where: short stacking energy: -265.163 Base-Backbone interact. energy: -1.188 local terms energy: -287.130261 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -71.765 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1048.023938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.023938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.223938 (E_RNA) where: Base-Base interactions energy: -615.128 where: short stacking energy: -262.381 Base-Backbone interact. energy: -2.524 local terms energy: -284.572158 where: bonds (distance) C4'-P energy: -55.614 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -73.135 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1007.506856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.506856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.306856 (E_RNA) where: Base-Base interactions energy: -584.336 where: short stacking energy: -252.821 Base-Backbone interact. energy: -0.983 local terms energy: -270.988594 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -988.231108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.231108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.031108 (E_RNA) where: Base-Base interactions energy: -584.481 where: short stacking energy: -228.394 Base-Backbone interact. energy: -1.070 local terms energy: -251.480015 where: bonds (distance) C4'-P energy: -48.237 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -933.897836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.897836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.497836 (E_RNA) where: Base-Base interactions energy: -532.009 where: short stacking energy: -218.975 Base-Backbone interact. energy: 2.839 local terms energy: -255.328559 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -906.941013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.941013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.541013 (E_RNA) where: Base-Base interactions energy: -515.304 where: short stacking energy: -211.770 Base-Backbone interact. energy: -1.177 local terms energy: -241.060586 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -59.256 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -58.009 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -896.893686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.893686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.693686 (E_RNA) where: Base-Base interactions energy: -553.512 where: short stacking energy: -202.585 Base-Backbone interact. energy: 3.788 local terms energy: -204.969892 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -848.144003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.144003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.944003 (E_RNA) where: Base-Base interactions energy: -495.061 where: short stacking energy: -190.791 Base-Backbone interact. energy: 1.107 local terms energy: -211.989361 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: -142.200 (S_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: 192 Temperature: 1.300000 Total energy: -834.455687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.455687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.255687 (E_RNA) where: Base-Base interactions energy: -467.949 where: short stacking energy: -176.331 Base-Backbone interact. energy: 0.589 local terms energy: -215.895420 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -752.497110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.497110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.297110 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -143.454 Base-Backbone interact. energy: -1.847 local terms energy: -193.065946 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: -142.200 (S_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: 193 Temperature: 0.900000 Total energy: -1080.790258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.790258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.990258 (E_RNA) where: Base-Base interactions energy: -637.043 where: short stacking energy: -276.826 Base-Backbone interact. energy: -0.558 local terms energy: -306.390029 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -77.748 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1029.023924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.023924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.423924 (E_RNA) where: Base-Base interactions energy: -606.649 where: short stacking energy: -251.339 Base-Backbone interact. energy: -1.168 local terms energy: -273.607125 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -56.665 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -998.793729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.793729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.393729 (E_RNA) where: Base-Base interactions energy: -578.895 where: short stacking energy: -243.266 Base-Backbone interact. energy: 1.755 local terms energy: -272.253541 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -985.941961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.941961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.741961 (E_RNA) where: Base-Base interactions energy: -565.394 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.481 local terms energy: -268.866456 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -916.624868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.624868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.224868 (E_RNA) where: Base-Base interactions energy: -524.805 where: short stacking energy: -208.375 Base-Backbone interact. energy: -1.784 local terms energy: -240.635243 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -917.472038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.472038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.672038 (E_RNA) where: Base-Base interactions energy: -540.950 where: short stacking energy: -228.917 Base-Backbone interact. energy: -1.438 local terms energy: -229.284203 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -55.702 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -923.991478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.991478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.591478 (E_RNA) where: Base-Base interactions energy: -517.825 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.035 local terms energy: -256.801520 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -57.219 flat angles P-C4'-P energy: -48.570 tors. eta vs tors. theta energy: -62.018 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -834.283202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.283202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.683202 (E_RNA) where: Base-Base interactions energy: -474.144 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.983 local terms energy: -211.555851 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -799.632258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.632258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.032258 (E_RNA) where: Base-Base interactions energy: -454.710 where: short stacking energy: -181.667 Base-Backbone interact. energy: 0.912 local terms energy: -198.234721 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -745.555517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.555517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.755517 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -158.853 Base-Backbone interact. energy: 0.573 local terms energy: -196.205170 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1077.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.317771 (E_RNA) where: Base-Base interactions energy: -651.335 where: short stacking energy: -270.260 Base-Backbone interact. energy: -2.668 local terms energy: -286.314796 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -54.711 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -84.038 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1042.116571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.116571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.716571 (E_RNA) where: Base-Base interactions energy: -617.658 where: short stacking energy: -249.242 Base-Backbone interact. energy: -1.174 local terms energy: -273.884340 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -41.740 tors. eta vs tors. theta energy: -77.847 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1009.070967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.070967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.870967 (E_RNA) where: Base-Base interactions energy: -599.105 where: short stacking energy: -244.251 Base-Backbone interact. energy: 0.239 local terms energy: -268.004487 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -60.243 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: -142.200 (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: 194 Temperature: 1.050000 Total energy: -981.220463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.220463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.820463 (E_RNA) where: Base-Base interactions energy: -558.335 where: short stacking energy: -249.021 Base-Backbone interact. energy: -0.711 local terms energy: -272.774739 where: bonds (distance) C4'-P energy: -54.844 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -954.407277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.407277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.807277 (E_RNA) where: Base-Base interactions energy: -552.091 where: short stacking energy: -227.645 Base-Backbone interact. energy: -0.880 local terms energy: -253.835910 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -62.390 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -889.855336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.455336 (E_RNA) where: Base-Base interactions energy: -510.939 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.699 local terms energy: -228.817289 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -860.332738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.332738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.532738 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -199.182 Base-Backbone interact. energy: 1.063 local terms energy: -220.540997 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -53.820 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -856.935427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.935427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.535427 (E_RNA) where: Base-Base interactions energy: -490.850 where: short stacking energy: -195.878 Base-Backbone interact. energy: -0.278 local terms energy: -216.407608 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -53.256 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -812.779038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.779038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.379038 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -196.362 Base-Backbone interact. energy: 0.834 local terms energy: -174.532231 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -732.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.708400 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -165.710 Base-Backbone interact. energy: 0.992 local terms energy: -208.819565 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1075.354559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.354559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.554559 (E_RNA) where: Base-Base interactions energy: -633.753 where: short stacking energy: -273.208 Base-Backbone interact. energy: -2.027 local terms energy: -302.774407 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1043.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.634951 (E_RNA) where: Base-Base interactions energy: -624.584 where: short stacking energy: -268.787 Base-Backbone interact. energy: 1.003 local terms energy: -270.053911 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -71.410 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1038.356884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.356884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.156884 (E_RNA) where: Base-Base interactions energy: -621.051 where: short stacking energy: -261.572 Base-Backbone interact. energy: -0.477 local terms energy: -265.628872 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -59.809 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -980.246441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.246441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.846441 (E_RNA) where: Base-Base interactions energy: -564.576 where: short stacking energy: -249.490 Base-Backbone interact. energy: -1.643 local terms energy: -264.627779 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -936.633616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.633616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.033616 (E_RNA) where: Base-Base interactions energy: -532.807 where: short stacking energy: -228.878 Base-Backbone interact. energy: -0.973 local terms energy: -255.254068 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -864.614506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.614506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.814506 (E_RNA) where: Base-Base interactions energy: -496.549 where: short stacking energy: -190.933 Base-Backbone interact. energy: -0.049 local terms energy: -222.217159 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -901.595144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.595144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.995144 (E_RNA) where: Base-Base interactions energy: -514.360 where: short stacking energy: -222.115 Base-Backbone interact. energy: 0.755 local terms energy: -240.390191 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -841.788729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.788729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.588729 (E_RNA) where: Base-Base interactions energy: -498.338 where: short stacking energy: -220.781 Base-Backbone interact. energy: -0.373 local terms energy: -191.877230 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -838.481981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.481981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.481981 (E_RNA) where: Base-Base interactions energy: -466.073 where: short stacking energy: -182.174 Base-Backbone interact. energy: 0.768 local terms energy: -229.176876 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -736.273205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.273205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.273205 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -166.629 Base-Backbone interact. energy: 0.895 local terms energy: -199.120151 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1069.897291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.897291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.297291 (E_RNA) where: Base-Base interactions energy: -639.466 where: short stacking energy: -266.637 Base-Backbone interact. energy: -2.020 local terms energy: -289.811059 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -66.685 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1026.918728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.918728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.718728 (E_RNA) where: Base-Base interactions energy: -591.341 where: short stacking energy: -247.872 Base-Backbone interact. energy: -0.652 local terms energy: -283.725975 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -56.398 flat angles C4'-P-C4' energy: -58.215 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -72.184 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1037.134367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.134367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.734367 (E_RNA) where: Base-Base interactions energy: -616.442 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.001 local terms energy: -271.292023 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -53.958 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -950.446019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.446019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.046019 (E_RNA) where: Base-Base interactions energy: -546.919 where: short stacking energy: -213.581 Base-Backbone interact. energy: -1.103 local terms energy: -262.023822 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -55.076 Dist. restrs. and SS energy: -140.400 (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: 196 Temperature: 1.100000 Total energy: -948.512346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.112346 (E_RNA) where: Base-Base interactions energy: -550.945 where: short stacking energy: -237.194 Base-Backbone interact. energy: -0.370 local terms energy: -247.796887 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -69.786 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -902.604717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.604717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.204717 (E_RNA) where: Base-Base interactions energy: -518.410 where: short stacking energy: -212.708 Base-Backbone interact. energy: -1.196 local terms energy: -233.599420 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -890.365318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.365318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.165318 (E_RNA) where: Base-Base interactions energy: -481.078 where: short stacking energy: -196.462 Base-Backbone interact. energy: -0.341 local terms energy: -257.745647 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -40.929 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -846.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.437017 (E_RNA) where: Base-Base interactions energy: -488.194 where: short stacking energy: -193.344 Base-Backbone interact. energy: 0.974 local terms energy: -210.217191 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -870.478563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.478563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.078563 (E_RNA) where: Base-Base interactions energy: -488.415 where: short stacking energy: -197.228 Base-Backbone interact. energy: 0.507 local terms energy: -233.169843 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -53.980 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -754.751690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.751690 (E_RNA) where: Base-Base interactions energy: -409.488 where: short stacking energy: -163.898 Base-Backbone interact. energy: -1.972 local terms energy: -199.291652 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: -144.000 (S_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: 197 Temperature: 0.900000 Total energy: -1066.319690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.319690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.719690 (E_RNA) where: Base-Base interactions energy: -662.408 where: short stacking energy: -264.810 Base-Backbone interact. energy: 3.179 local terms energy: -268.490711 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -55.751 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1026.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.848661 (E_RNA) where: Base-Base interactions energy: -603.178 where: short stacking energy: -256.474 Base-Backbone interact. energy: -0.583 local terms energy: -271.087689 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1005.746274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.746274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.146274 (E_RNA) where: Base-Base interactions energy: -594.784 where: short stacking energy: -238.477 Base-Backbone interact. energy: -1.198 local terms energy: -262.163918 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -960.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.576018 (E_RNA) where: Base-Base interactions energy: -568.788 where: short stacking energy: -248.227 Base-Backbone interact. energy: 0.657 local terms energy: -241.444254 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -956.524633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.524633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.124633 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -230.024 Base-Backbone interact. energy: -0.386 local terms energy: -279.585817 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -923.319869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.319869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.719869 (E_RNA) where: Base-Base interactions energy: -525.253 where: short stacking energy: -211.527 Base-Backbone interact. energy: -1.663 local terms energy: -248.804397 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -67.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -865.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.931637 (E_RNA) where: Base-Base interactions energy: -483.178 where: short stacking energy: -187.698 Base-Backbone interact. energy: 0.254 local terms energy: -235.007998 where: bonds (distance) C4'-P energy: -53.871 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -884.118621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.118621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.918621 (E_RNA) where: Base-Base interactions energy: -516.133 where: short stacking energy: -206.186 Base-Backbone interact. energy: -0.729 local terms energy: -225.056693 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -856.527376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.527376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.127376 (E_RNA) where: Base-Base interactions energy: -490.996 where: short stacking energy: -202.206 Base-Backbone interact. energy: 0.849 local terms energy: -225.980176 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -754.736898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.736898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.136898 (E_RNA) where: Base-Base interactions energy: -426.124 where: short stacking energy: -174.782 Base-Backbone interact. energy: -0.702 local terms energy: -198.310054 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1084.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.876147 (E_RNA) where: Base-Base interactions energy: -661.174 where: short stacking energy: -276.767 Base-Backbone interact. energy: -0.030 local terms energy: -284.672617 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1008.656745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.656745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.256745 (E_RNA) where: Base-Base interactions energy: -590.494 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.595 local terms energy: -268.167099 where: bonds (distance) C4'-P energy: -50.319 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1030.396632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.396632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.796632 (E_RNA) where: Base-Base interactions energy: -604.706 where: short stacking energy: -255.349 Base-Backbone interact. energy: 0.163 local terms energy: -278.253661 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -953.484939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.484939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.084939 (E_RNA) where: Base-Base interactions energy: -557.509 where: short stacking energy: -236.472 Base-Backbone interact. energy: -0.619 local terms energy: -245.957695 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -59.452 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -935.219401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.219401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.019401 (E_RNA) where: Base-Base interactions energy: -524.141 where: short stacking energy: -232.758 Base-Backbone interact. energy: 0.110 local terms energy: -259.988638 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -907.792194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.792194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.992194 (E_RNA) where: Base-Base interactions energy: -513.731 where: short stacking energy: -195.755 Base-Backbone interact. energy: 0.574 local terms energy: -248.835534 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -873.968156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.968156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.568156 (E_RNA) where: Base-Base interactions energy: -502.940 where: short stacking energy: -203.517 Base-Backbone interact. energy: 2.966 local terms energy: -224.594499 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -868.474759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.474759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.074759 (E_RNA) where: Base-Base interactions energy: -493.998 where: short stacking energy: -204.398 Base-Backbone interact. energy: -1.008 local terms energy: -224.069564 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -830.668135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.068135 (E_RNA) where: Base-Base interactions energy: -465.096 where: short stacking energy: -181.077 Base-Backbone interact. energy: -2.265 local terms energy: -215.707409 where: bonds (distance) C4'-P energy: -35.765 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -750.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.921277 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -163.916 Base-Backbone interact. energy: 0.301 local terms energy: -200.527280 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1100.051172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.051172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.851172 (E_RNA) where: Base-Base interactions energy: -680.911 where: short stacking energy: -264.642 Base-Backbone interact. energy: -1.279 local terms energy: -284.661073 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1019.408451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.408451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.808451 (E_RNA) where: Base-Base interactions energy: -575.999 where: short stacking energy: -248.010 Base-Backbone interact. energy: -0.454 local terms energy: -295.355960 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -72.928 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -991.544774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.544774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.144774 (E_RNA) where: Base-Base interactions energy: -567.477 where: short stacking energy: -239.618 Base-Backbone interact. energy: -1.259 local terms energy: -273.408287 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -62.257 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -965.421555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.421555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.821555 (E_RNA) where: Base-Base interactions energy: -554.274 where: short stacking energy: -236.674 Base-Backbone interact. energy: -0.775 local terms energy: -262.772866 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -948.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.202055 (E_RNA) where: Base-Base interactions energy: -551.323 where: short stacking energy: -229.748 Base-Backbone interact. energy: 1.073 local terms energy: -250.951896 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -64.282 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -926.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.350761 (E_RNA) where: Base-Base interactions energy: -515.681 where: short stacking energy: -228.365 Base-Backbone interact. energy: -0.929 local terms energy: -262.741076 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -59.952 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -891.174475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.174475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.374475 (E_RNA) where: Base-Base interactions energy: -523.946 where: short stacking energy: -229.186 Base-Backbone interact. energy: -0.334 local terms energy: -221.094484 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -860.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.973637 (E_RNA) where: Base-Base interactions energy: -490.088 where: short stacking energy: -188.945 Base-Backbone interact. energy: -0.300 local terms energy: -218.586187 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -816.556743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.556743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.956743 (E_RNA) where: Base-Base interactions energy: -459.219 where: short stacking energy: -186.940 Base-Backbone interact. energy: -1.056 local terms energy: -208.682003 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -730.807422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.807422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207422 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -152.308 Base-Backbone interact. energy: -1.278 local terms energy: -207.998434 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1089.737165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.737165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.537165 (E_RNA) where: Base-Base interactions energy: -672.846 where: short stacking energy: -269.506 Base-Backbone interact. energy: 0.275 local terms energy: -283.965935 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1017.492595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.492595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.292595 (E_RNA) where: Base-Base interactions energy: -595.260 where: short stacking energy: -245.800 Base-Backbone interact. energy: -1.410 local terms energy: -269.622928 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -75.092 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -985.245981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.245981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.645981 (E_RNA) where: Base-Base interactions energy: -561.113 where: short stacking energy: -232.676 Base-Backbone interact. energy: -0.671 local terms energy: -275.861800 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -78.872 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -981.390656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.390656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.790656 (E_RNA) where: Base-Base interactions energy: -578.408 where: short stacking energy: -248.891 Base-Backbone interact. energy: -0.767 local terms energy: -254.616049 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -69.054 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -916.526369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.526369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.126369 (E_RNA) where: Base-Base interactions energy: -534.335 where: short stacking energy: -223.578 Base-Backbone interact. energy: -0.047 local terms energy: -232.744823 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -886.206637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.206637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.806637 (E_RNA) where: Base-Base interactions energy: -510.130 where: short stacking energy: -209.979 Base-Backbone interact. energy: 2.395 local terms energy: -229.071679 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -56.375 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -873.955560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.955560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.155560 (E_RNA) where: Base-Base interactions energy: -488.215 where: short stacking energy: -191.948 Base-Backbone interact. energy: 0.947 local terms energy: -240.887100 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -875.083879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.083879 (E_RNA) where: Base-Base interactions energy: -516.335 where: short stacking energy: -203.564 Base-Backbone interact. energy: -0.262 local terms energy: -214.486878 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -827.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.388127 (E_RNA) where: Base-Base interactions energy: -466.571 where: short stacking energy: -180.012 Base-Backbone interact. energy: -1.562 local terms energy: -210.255826 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -795.608765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.608765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.608765 (E_RNA) where: Base-Base interactions energy: -447.749 where: short stacking energy: -181.547 Base-Backbone interact. energy: -2.097 local terms energy: -201.762612 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -45.893 Dist. restrs. and SS energy: -144.000 (S_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: 201 Temperature: 0.900000 Total energy: -1076.268726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.268726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.668726 (E_RNA) where: Base-Base interactions energy: -660.700 where: short stacking energy: -270.759 Base-Backbone interact. energy: -0.753 local terms energy: -276.215067 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1025.561027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.561027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.961027 (E_RNA) where: Base-Base interactions energy: -615.924 where: short stacking energy: -249.912 Base-Backbone interact. energy: -1.728 local terms energy: -260.309866 where: bonds (distance) C4'-P energy: -57.445 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -56.809 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1005.683491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.683491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.283491 (E_RNA) where: Base-Base interactions energy: -578.537 where: short stacking energy: -260.168 Base-Backbone interact. energy: -0.310 local terms energy: -277.435888 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -58.061 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -74.559 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -950.366154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.366154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.766154 (E_RNA) where: Base-Base interactions energy: -541.742 where: short stacking energy: -216.973 Base-Backbone interact. energy: -1.177 local terms energy: -259.846373 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -940.526218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.526218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.326218 (E_RNA) where: Base-Base interactions energy: -549.495 where: short stacking energy: -220.385 Base-Backbone interact. energy: -0.758 local terms energy: -239.073779 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -913.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.818502 (E_RNA) where: Base-Base interactions energy: -524.505 where: short stacking energy: -214.409 Base-Backbone interact. energy: 2.622 local terms energy: -241.935689 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -887.315926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.915926 (E_RNA) where: Base-Base interactions energy: -517.845 where: short stacking energy: -201.713 Base-Backbone interact. energy: -2.586 local terms energy: -217.485702 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -53.254 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -887.463636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.463636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.663636 (E_RNA) where: Base-Base interactions energy: -506.404 where: short stacking energy: -188.851 Base-Backbone interact. energy: -0.132 local terms energy: -235.127842 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -813.866945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.866945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.466945 (E_RNA) where: Base-Base interactions energy: -454.339 where: short stacking energy: -176.008 Base-Backbone interact. energy: -0.333 local terms energy: -209.794912 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -798.816684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.816684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.816684 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.756 local terms energy: -216.193442 where: bonds (distance) C4'-P energy: -42.542 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1077.343079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.343079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.743079 (E_RNA) where: Base-Base interactions energy: -662.676 where: short stacking energy: -262.826 Base-Backbone interact. energy: -2.700 local terms energy: -273.367110 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -55.382 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -75.023 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1013.271465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.271465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.471465 (E_RNA) where: Base-Base interactions energy: -586.506 where: short stacking energy: -259.041 Base-Backbone interact. energy: -1.868 local terms energy: -279.097820 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -73.815 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -973.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.265140 (E_RNA) where: Base-Base interactions energy: -564.365 where: short stacking energy: -241.775 Base-Backbone interact. energy: -0.261 local terms energy: -257.639253 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -72.952 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -965.233026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.233026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.833026 (E_RNA) where: Base-Base interactions energy: -541.178 where: short stacking energy: -233.873 Base-Backbone interact. energy: -2.333 local terms energy: -272.322069 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -906.010106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.010106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.610106 (E_RNA) where: Base-Base interactions energy: -515.755 where: short stacking energy: -208.260 Base-Backbone interact. energy: -1.192 local terms energy: -239.662567 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -35.685 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -932.588676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.588676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.588676 (E_RNA) where: Base-Base interactions energy: -541.831 where: short stacking energy: -230.459 Base-Backbone interact. energy: -1.764 local terms energy: -244.993534 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -895.117267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.117267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.717267 (E_RNA) where: Base-Base interactions energy: -520.802 where: short stacking energy: -217.931 Base-Backbone interact. energy: 2.044 local terms energy: -226.959234 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -843.196899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.196899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.996899 (E_RNA) where: Base-Base interactions energy: -485.545 where: short stacking energy: -194.728 Base-Backbone interact. energy: -1.356 local terms energy: -205.095751 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -807.637365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.637365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.037365 (E_RNA) where: Base-Base interactions energy: -441.587 where: short stacking energy: -189.923 Base-Backbone interact. energy: -1.867 local terms energy: -216.583218 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -776.104664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.104664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.504664 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.423 local terms energy: -212.519246 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1079.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.014727 (E_RNA) where: Base-Base interactions energy: -657.364 where: short stacking energy: -262.665 Base-Backbone interact. energy: 2.770 local terms energy: -288.421023 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -62.392 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -992.746575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.746575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.146575 (E_RNA) where: Base-Base interactions energy: -567.278 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.552 local terms energy: -277.316684 where: bonds (distance) C4'-P energy: -55.804 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -990.870580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.870580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.470580 (E_RNA) where: Base-Base interactions energy: -568.124 where: short stacking energy: -249.073 Base-Backbone interact. energy: -0.587 local terms energy: -272.759405 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -983.381211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.381211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.981211 (E_RNA) where: Base-Base interactions energy: -549.182 where: short stacking energy: -239.708 Base-Backbone interact. energy: 1.858 local terms energy: -286.657377 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -58.966 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -73.923 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -914.679348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.879348 (E_RNA) where: Base-Base interactions energy: -517.724 where: short stacking energy: -218.655 Base-Backbone interact. energy: 0.756 local terms energy: -251.911700 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -53.087 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -924.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.571103 (E_RNA) where: Base-Base interactions energy: -531.549 where: short stacking energy: -214.834 Base-Backbone interact. energy: -0.883 local terms energy: -243.138873 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -61.497 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -878.543971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.543971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.943971 (E_RNA) where: Base-Base interactions energy: -501.113 where: short stacking energy: -201.738 Base-Backbone interact. energy: -1.340 local terms energy: -228.491913 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -56.848 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -813.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.128072 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -177.302 Base-Backbone interact. energy: 2.735 local terms energy: -217.596721 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -818.644123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.644123 (E_RNA) where: Base-Base interactions energy: -463.645 where: short stacking energy: -184.129 Base-Backbone interact. energy: -1.421 local terms energy: -209.577442 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -746.026121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.026121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426121 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.363 local terms energy: -204.612893 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1078.502038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.502038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.702038 (E_RNA) where: Base-Base interactions energy: -656.916 where: short stacking energy: -276.196 Base-Backbone interact. energy: 0.507 local terms energy: -285.292237 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -59.835 flat angles C4'-P-C4' energy: -63.000 flat angles P-C4'-P energy: -42.915 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1003.559559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.559559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.359559 (E_RNA) where: Base-Base interactions energy: -566.739 where: short stacking energy: -244.842 Base-Backbone interact. energy: -0.614 local terms energy: -285.006181 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -74.058 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1020.058508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.058508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.658508 (E_RNA) where: Base-Base interactions energy: -590.415 where: short stacking energy: -238.158 Base-Backbone interact. energy: -3.186 local terms energy: -277.057723 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -49.263 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -79.101 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -999.509260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.509260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.109260 (E_RNA) where: Base-Base interactions energy: -585.051 where: short stacking energy: -248.278 Base-Backbone interact. energy: -1.099 local terms energy: -263.959049 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -970.268367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.268367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.068367 (E_RNA) where: Base-Base interactions energy: -557.153 where: short stacking energy: -247.629 Base-Backbone interact. energy: -1.949 local terms energy: -259.966124 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -903.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.656674 (E_RNA) where: Base-Base interactions energy: -528.154 where: short stacking energy: -229.944 Base-Backbone interact. energy: -1.633 local terms energy: -227.869775 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -847.703654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.703654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.103654 (E_RNA) where: Base-Base interactions energy: -465.411 where: short stacking energy: -194.484 Base-Backbone interact. energy: 3.805 local terms energy: -238.497167 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -858.038551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.038551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.038551 (E_RNA) where: Base-Base interactions energy: -487.127 where: short stacking energy: -188.143 Base-Backbone interact. energy: 0.012 local terms energy: -226.922904 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -815.206526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.206526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.006526 (E_RNA) where: Base-Base interactions energy: -465.882 where: short stacking energy: -170.335 Base-Backbone interact. energy: 4.165 local terms energy: -202.289345 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -763.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.742129 (E_RNA) where: Base-Base interactions energy: -414.935 where: short stacking energy: -179.630 Base-Backbone interact. energy: 3.991 local terms energy: -213.798130 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1097.608406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.608406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.808406 (E_RNA) where: Base-Base interactions energy: -674.793 where: short stacking energy: -277.571 Base-Backbone interact. energy: 1.090 local terms energy: -287.104949 where: bonds (distance) C4'-P energy: -59.514 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1033.030020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.030020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.430020 (E_RNA) where: Base-Base interactions energy: -608.747 where: short stacking energy: -259.267 Base-Backbone interact. energy: -1.400 local terms energy: -275.283380 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -76.860 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -978.427159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.427159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.227159 (E_RNA) where: Base-Base interactions energy: -549.893 where: short stacking energy: -226.565 Base-Backbone interact. energy: -0.015 local terms energy: -277.318714 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -984.629857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.629857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.429857 (E_RNA) where: Base-Base interactions energy: -585.983 where: short stacking energy: -246.847 Base-Backbone interact. energy: -0.828 local terms energy: -246.618873 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -72.398 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -945.217641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.217641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.017641 (E_RNA) where: Base-Base interactions energy: -534.683 where: short stacking energy: -224.151 Base-Backbone interact. energy: 1.584 local terms energy: -260.918959 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -55.614 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -899.294624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.294624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.694624 (E_RNA) where: Base-Base interactions energy: -513.862 where: short stacking energy: -217.367 Base-Backbone interact. energy: -0.281 local terms energy: -237.551598 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -60.866 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -870.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.736024 (E_RNA) where: Base-Base interactions energy: -500.025 where: short stacking energy: -198.017 Base-Backbone interact. energy: -0.612 local terms energy: -226.099899 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -842.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.747070 (E_RNA) where: Base-Base interactions energy: -485.718 where: short stacking energy: -192.483 Base-Backbone interact. energy: -0.282 local terms energy: -206.747680 where: bonds (distance) C4'-P energy: -42.334 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -798.355391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.355391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.755391 (E_RNA) where: Base-Base interactions energy: -450.160 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.585 local terms energy: -209.010487 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -730.175034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.175034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375034 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -142.388 Base-Backbone interact. energy: 2.091 local terms energy: -197.798962 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1085.870226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.870226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.070226 (E_RNA) where: Base-Base interactions energy: -659.395 where: short stacking energy: -264.867 Base-Backbone interact. energy: -0.364 local terms energy: -289.310732 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1015.378223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.378223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.978223 (E_RNA) where: Base-Base interactions energy: -578.235 where: short stacking energy: -251.709 Base-Backbone interact. energy: -1.055 local terms energy: -286.688794 where: bonds (distance) C4'-P energy: -57.254 bonds (distance) P-C4' energy: -51.002 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -77.019 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1008.549274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.549274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.949274 (E_RNA) where: Base-Base interactions energy: -594.332 where: short stacking energy: -237.647 Base-Backbone interact. energy: 1.140 local terms energy: -267.756631 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -62.905 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -972.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.417306 (E_RNA) where: Base-Base interactions energy: -549.924 where: short stacking energy: -234.543 Base-Backbone interact. energy: -1.600 local terms energy: -271.892742 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -42.737 tors. eta vs tors. theta energy: -65.668 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -945.398054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.398054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.998054 (E_RNA) where: Base-Base interactions energy: -535.937 where: short stacking energy: -224.650 Base-Backbone interact. energy: -3.359 local terms energy: -256.702036 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -65.383 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -891.757030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.757030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.157030 (E_RNA) where: Base-Base interactions energy: -515.651 where: short stacking energy: -214.965 Base-Backbone interact. energy: -0.911 local terms energy: -227.594800 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -874.367514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.367514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.567514 (E_RNA) where: Base-Base interactions energy: -507.803 where: short stacking energy: -198.574 Base-Backbone interact. energy: -1.194 local terms energy: -219.570364 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -850.487175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.487175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.687175 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -171.480 Base-Backbone interact. energy: -1.814 local terms energy: -225.174441 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -797.733200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.733200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.333200 (E_RNA) where: Base-Base interactions energy: -460.844 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.910 local terms energy: -195.578745 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -44.671 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -757.837830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.837830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.837830 (E_RNA) where: Base-Base interactions energy: -401.697 where: short stacking energy: -169.953 Base-Backbone interact. energy: -1.229 local terms energy: -219.912239 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1077.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.278639 (E_RNA) where: Base-Base interactions energy: -665.216 where: short stacking energy: -262.454 Base-Backbone interact. energy: -0.882 local terms energy: -273.180205 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1040.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.562667 (E_RNA) where: Base-Base interactions energy: -617.623 where: short stacking energy: -255.008 Base-Backbone interact. energy: -1.113 local terms energy: -270.826800 where: bonds (distance) C4'-P energy: -49.768 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -994.871152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.871152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.671152 (E_RNA) where: Base-Base interactions energy: -574.120 where: short stacking energy: -232.501 Base-Backbone interact. energy: -0.900 local terms energy: -268.651021 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -956.563951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.563951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.363951 (E_RNA) where: Base-Base interactions energy: -542.150 where: short stacking energy: -235.520 Base-Backbone interact. energy: -0.874 local terms energy: -262.339558 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -957.048075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.048075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.648075 (E_RNA) where: Base-Base interactions energy: -546.782 where: short stacking energy: -229.758 Base-Backbone interact. energy: -0.722 local terms energy: -260.143959 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -56.528 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -880.128023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.128023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.928023 (E_RNA) where: Base-Base interactions energy: -493.054 where: short stacking energy: -199.881 Base-Backbone interact. energy: -0.828 local terms energy: -235.045553 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -875.628950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.628950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.828950 (E_RNA) where: Base-Base interactions energy: -516.899 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.806 local terms energy: -221.123796 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -44.438 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -851.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.050978 (E_RNA) where: Base-Base interactions energy: -487.372 where: short stacking energy: -212.616 Base-Backbone interact. energy: 2.408 local terms energy: -219.087246 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -761.784543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.784543 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.956 local terms energy: -213.806837 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -780.713671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.713671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.313671 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -179.218 Base-Backbone interact. energy: -0.511 local terms energy: -207.531166 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1074.304301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.304301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.304301 (E_RNA) where: Base-Base interactions energy: -649.248 where: short stacking energy: -253.390 Base-Backbone interact. energy: 0.338 local terms energy: -290.394939 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -65.190 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1041.915210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.715210 (E_RNA) where: Base-Base interactions energy: -602.480 where: short stacking energy: -272.160 Base-Backbone interact. energy: -0.309 local terms energy: -287.926707 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -53.627 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -83.439 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1036.047254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.647254 (E_RNA) where: Base-Base interactions energy: -601.070 where: short stacking energy: -262.989 Base-Backbone interact. energy: -0.233 local terms energy: -285.344287 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -76.527 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -968.701420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.701420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.101420 (E_RNA) where: Base-Base interactions energy: -558.903 where: short stacking energy: -234.237 Base-Backbone interact. energy: -0.313 local terms energy: -261.885412 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -927.183111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.183111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.983111 (E_RNA) where: Base-Base interactions energy: -542.363 where: short stacking energy: -230.498 Base-Backbone interact. energy: -0.889 local terms energy: -232.731597 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -925.813436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.813436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.613436 (E_RNA) where: Base-Base interactions energy: -539.893 where: short stacking energy: -229.558 Base-Backbone interact. energy: 3.207 local terms energy: -237.927170 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -856.754676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.754676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.954676 (E_RNA) where: Base-Base interactions energy: -468.608 where: short stacking energy: -189.446 Base-Backbone interact. energy: -1.478 local terms energy: -240.868673 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -846.732515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.732515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.332515 (E_RNA) where: Base-Base interactions energy: -472.353 where: short stacking energy: -174.391 Base-Backbone interact. energy: 1.536 local terms energy: -226.515554 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -820.225150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.225150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.825150 (E_RNA) where: Base-Base interactions energy: -449.459 where: short stacking energy: -188.209 Base-Backbone interact. energy: 1.009 local terms energy: -222.374902 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -666.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298436 (E_RNA) where: Base-Base interactions energy: -377.148 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.542 local terms energy: -161.692962 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1076.942957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.942957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.142957 (E_RNA) where: Base-Base interactions energy: -657.196 where: short stacking energy: -257.374 Base-Backbone interact. energy: 1.496 local terms energy: -284.443278 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1030.493855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.493855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.093855 (E_RNA) where: Base-Base interactions energy: -606.185 where: short stacking energy: -241.839 Base-Backbone interact. energy: -0.593 local terms energy: -274.316466 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -76.910 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1004.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.655613 (E_RNA) where: Base-Base interactions energy: -588.399 where: short stacking energy: -245.325 Base-Backbone interact. energy: -0.236 local terms energy: -268.021162 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -925.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.317069 (E_RNA) where: Base-Base interactions energy: -520.009 where: short stacking energy: -227.720 Base-Backbone interact. energy: -0.326 local terms energy: -266.982006 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -950.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.991005 (E_RNA) where: Base-Base interactions energy: -555.295 where: short stacking energy: -227.587 Base-Backbone interact. energy: -0.688 local terms energy: -252.008368 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -931.438550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.438550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.038550 (E_RNA) where: Base-Base interactions energy: -530.517 where: short stacking energy: -222.239 Base-Backbone interact. energy: 1.366 local terms energy: -252.887701 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -60.057 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -64.183 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -869.292499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.292499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.692499 (E_RNA) where: Base-Base interactions energy: -497.087 where: short stacking energy: -175.674 Base-Backbone interact. energy: -1.651 local terms energy: -222.953800 where: bonds (distance) C4'-P energy: -52.585 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -853.148759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.148759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148759 (E_RNA) where: Base-Base interactions energy: -500.978 where: short stacking energy: -196.003 Base-Backbone interact. energy: -0.309 local terms energy: -207.861132 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -814.827141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.827141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.427141 (E_RNA) where: Base-Base interactions energy: -474.898 where: short stacking energy: -184.381 Base-Backbone interact. energy: 1.733 local terms energy: -192.262093 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -637.324176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.324176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324176 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -126.870 Base-Backbone interact. energy: 1.986 local terms energy: -177.347270 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1063.443282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.443282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.443282 (E_RNA) where: Base-Base interactions energy: -638.626 where: short stacking energy: -266.734 Base-Backbone interact. energy: -0.826 local terms energy: -288.990801 where: bonds (distance) C4'-P energy: -61.984 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -74.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1034.056429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.456429 (E_RNA) where: Base-Base interactions energy: -604.652 where: short stacking energy: -255.230 Base-Backbone interact. energy: -1.456 local terms energy: -280.349190 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -76.529 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -954.825078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.825078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.425078 (E_RNA) where: Base-Base interactions energy: -536.281 where: short stacking energy: -235.295 Base-Backbone interact. energy: 1.342 local terms energy: -270.485880 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1020.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.509440 (E_RNA) where: Base-Base interactions energy: -597.264 where: short stacking energy: -254.918 Base-Backbone interact. energy: -1.639 local terms energy: -273.606287 where: bonds (distance) C4'-P energy: -53.372 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -950.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.587288 (E_RNA) where: Base-Base interactions energy: -528.573 where: short stacking energy: -231.346 Base-Backbone interact. energy: -1.166 local terms energy: -269.847848 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -57.182 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -902.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.934391 (E_RNA) where: Base-Base interactions energy: -532.952 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.302 local terms energy: -219.680927 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -55.925 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -914.142719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.142719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.942719 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -221.716 Base-Backbone interact. energy: -0.594 local terms energy: -243.436592 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -57.226 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -874.703687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.703687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.903687 (E_RNA) where: Base-Base interactions energy: -509.840 where: short stacking energy: -211.584 Base-Backbone interact. energy: -0.061 local terms energy: -219.002780 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -806.556287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.556287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.956287 (E_RNA) where: Base-Base interactions energy: -462.069 where: short stacking energy: -171.962 Base-Backbone interact. energy: 0.777 local terms energy: -197.664035 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -699.533693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.533693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.533693 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.391 local terms energy: -212.413667 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1065.823850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.823850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.023850 (E_RNA) where: Base-Base interactions energy: -652.795 where: short stacking energy: -256.137 Base-Backbone interact. energy: -1.450 local terms energy: -274.779099 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -74.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1025.896775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.896775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.696775 (E_RNA) where: Base-Base interactions energy: -590.881 where: short stacking energy: -252.703 Base-Backbone interact. energy: -0.914 local terms energy: -282.902313 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -78.232 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -980.991951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.991951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.591951 (E_RNA) where: Base-Base interactions energy: -569.855 where: short stacking energy: -242.092 Base-Backbone interact. energy: -0.270 local terms energy: -261.466724 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -978.380651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.380651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.980651 (E_RNA) where: Base-Base interactions energy: -563.117 where: short stacking energy: -232.440 Base-Backbone interact. energy: -0.427 local terms energy: -265.436966 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -46.335 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -912.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.803167 (E_RNA) where: Base-Base interactions energy: -528.477 where: short stacking energy: -223.435 Base-Backbone interact. energy: 2.444 local terms energy: -236.770849 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -920.159308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.159308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.559308 (E_RNA) where: Base-Base interactions energy: -527.378 where: short stacking energy: -214.314 Base-Backbone interact. energy: 0.482 local terms energy: -245.662531 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -917.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.055951 (E_RNA) where: Base-Base interactions energy: -540.208 where: short stacking energy: -218.105 Base-Backbone interact. energy: -1.393 local terms energy: -230.454773 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -860.209590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.209590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.609590 (E_RNA) where: Base-Base interactions energy: -477.649 where: short stacking energy: -202.300 Base-Backbone interact. energy: -1.048 local terms energy: -233.912722 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -783.175583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.175583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775583 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -153.549 Base-Backbone interact. energy: 0.884 local terms energy: -207.632821 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -688.852767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.852767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052767 (E_RNA) where: Base-Base interactions energy: -365.212 where: short stacking energy: -147.624 Base-Backbone interact. energy: 4.621 local terms energy: -191.461776 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1096.951155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.951155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.151155 (E_RNA) where: Base-Base interactions energy: -677.466 where: short stacking energy: -276.969 Base-Backbone interact. energy: 0.400 local terms energy: -283.084880 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -55.835 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -42.338 tors. eta vs tors. theta energy: -79.551 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1018.896116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.896116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.496116 (E_RNA) where: Base-Base interactions energy: -603.897 where: short stacking energy: -248.828 Base-Backbone interact. energy: -1.465 local terms energy: -264.134674 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -68.314 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -983.439649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.439649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.039649 (E_RNA) where: Base-Base interactions energy: -566.424 where: short stacking energy: -249.736 Base-Backbone interact. energy: -0.982 local terms energy: -266.633428 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -992.227373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.227373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.827373 (E_RNA) where: Base-Base interactions energy: -578.530 where: short stacking energy: -240.375 Base-Backbone interact. energy: -0.457 local terms energy: -263.839959 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -907.549225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.549225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.749225 (E_RNA) where: Base-Base interactions energy: -512.344 where: short stacking energy: -220.276 Base-Backbone interact. energy: -1.228 local terms energy: -248.177483 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -53.202 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -59.954 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -932.505733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.505733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.705733 (E_RNA) where: Base-Base interactions energy: -526.841 where: short stacking energy: -236.484 Base-Backbone interact. energy: 2.325 local terms energy: -262.190355 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -67.744 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -870.820572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.820572 (E_RNA) where: Base-Base interactions energy: -515.464 where: short stacking energy: -207.713 Base-Backbone interact. energy: 0.977 local terms energy: -212.333439 where: bonds (distance) C4'-P energy: -38.530 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -63.175 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -825.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.976060 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -186.423 Base-Backbone interact. energy: -0.658 local terms energy: -224.829301 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -785.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.560605 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.825 local terms energy: -214.260840 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -56.077 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -695.829134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.829134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629134 (E_RNA) where: Base-Base interactions energy: -388.089 where: short stacking energy: -158.105 Base-Backbone interact. energy: 4.901 local terms energy: -179.441399 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1081.880485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.880485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.880485 (E_RNA) where: Base-Base interactions energy: -657.998 where: short stacking energy: -261.413 Base-Backbone interact. energy: 0.129 local terms energy: -289.011083 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -62.266 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -44.203 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1008.469780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.469780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.069780 (E_RNA) where: Base-Base interactions energy: -579.564 where: short stacking energy: -252.991 Base-Backbone interact. energy: -3.018 local terms energy: -276.487625 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -995.220076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.220076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.420076 (E_RNA) where: Base-Base interactions energy: -573.304 where: short stacking energy: -245.381 Base-Backbone interact. energy: 0.407 local terms energy: -276.522621 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -58.409 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -948.969824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.969824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.769824 (E_RNA) where: Base-Base interactions energy: -538.906 where: short stacking energy: -229.412 Base-Backbone interact. energy: -0.885 local terms energy: -257.979344 where: bonds (distance) C4'-P energy: -46.413 bonds (distance) P-C4' energy: -43.336 flat angles C4'-P-C4' energy: -57.009 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -965.075670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.075670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.075670 (E_RNA) where: Base-Base interactions energy: -559.759 where: short stacking energy: -222.964 Base-Backbone interact. energy: -0.435 local terms energy: -260.881572 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -911.813635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.813635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.413635 (E_RNA) where: Base-Base interactions energy: -501.543 where: short stacking energy: -204.662 Base-Backbone interact. energy: -0.193 local terms energy: -260.676936 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -64.334 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -873.197461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.197461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.797461 (E_RNA) where: Base-Base interactions energy: -487.842 where: short stacking energy: -204.348 Base-Backbone interact. energy: -0.581 local terms energy: -235.374931 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -810.471262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.471262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.871262 (E_RNA) where: Base-Base interactions energy: -471.049 where: short stacking energy: -201.154 Base-Backbone interact. energy: 0.720 local terms energy: -201.542020 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -816.570112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.570112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.770112 (E_RNA) where: Base-Base interactions energy: -466.584 where: short stacking energy: -198.334 Base-Backbone interact. energy: 0.470 local terms energy: -204.656026 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -729.804409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.804409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604409 (E_RNA) where: Base-Base interactions energy: -405.757 where: short stacking energy: -157.289 Base-Backbone interact. energy: 7.095 local terms energy: -197.942692 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1084.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.627199 (E_RNA) where: Base-Base interactions energy: -665.886 where: short stacking energy: -262.558 Base-Backbone interact. energy: -1.796 local terms energy: -279.945131 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -76.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1021.303990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.303990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.103990 (E_RNA) where: Base-Base interactions energy: -589.244 where: short stacking energy: -242.495 Base-Backbone interact. energy: -1.697 local terms energy: -279.162412 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -39.182 tors. eta vs tors. theta energy: -70.033 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -953.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.831330 (E_RNA) where: Base-Base interactions energy: -526.486 where: short stacking energy: -245.157 Base-Backbone interact. energy: 0.851 local terms energy: -278.196567 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -963.193213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.193213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.393213 (E_RNA) where: Base-Base interactions energy: -548.003 where: short stacking energy: -226.105 Base-Backbone interact. energy: -1.157 local terms energy: -268.232549 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -977.078010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.078010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.478010 (E_RNA) where: Base-Base interactions energy: -578.588 where: short stacking energy: -231.917 Base-Backbone interact. energy: -0.505 local terms energy: -250.385127 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -80.223 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -924.971497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.971497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.571497 (E_RNA) where: Base-Base interactions energy: -537.733 where: short stacking energy: -225.844 Base-Backbone interact. energy: 0.431 local terms energy: -238.269320 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -47.308 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -839.715098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.715098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.715098 (E_RNA) where: Base-Base interactions energy: -489.364 where: short stacking energy: -192.242 Base-Backbone interact. energy: -1.444 local terms energy: -213.906695 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -868.998206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.598206 (E_RNA) where: Base-Base interactions energy: -498.383 where: short stacking energy: -212.085 Base-Backbone interact. energy: 0.468 local terms energy: -221.682313 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -837.288510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.288510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.688510 (E_RNA) where: Base-Base interactions energy: -473.029 where: short stacking energy: -195.377 Base-Backbone interact. energy: -0.326 local terms energy: -225.333600 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -690.031484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.031484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431484 (E_RNA) where: Base-Base interactions energy: -374.413 where: short stacking energy: -156.201 Base-Backbone interact. energy: -1.005 local terms energy: -194.013497 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1065.873496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.873496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.073496 (E_RNA) where: Base-Base interactions energy: -644.367 where: short stacking energy: -265.026 Base-Backbone interact. energy: -1.962 local terms energy: -282.744923 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1037.382509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.382509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.182509 (E_RNA) where: Base-Base interactions energy: -609.107 where: short stacking energy: -266.856 Base-Backbone interact. energy: 0.171 local terms energy: -277.246403 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -36.231 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -987.170648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.170648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.770648 (E_RNA) where: Base-Base interactions energy: -570.914 where: short stacking energy: -270.831 Base-Backbone interact. energy: -2.608 local terms energy: -264.248512 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -74.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -981.916729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.916729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.116729 (E_RNA) where: Base-Base interactions energy: -579.004 where: short stacking energy: -239.628 Base-Backbone interact. energy: -0.598 local terms energy: -256.514768 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -944.704259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.704259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.304259 (E_RNA) where: Base-Base interactions energy: -554.761 where: short stacking energy: -219.824 Base-Backbone interact. energy: -0.377 local terms energy: -240.166510 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -60.650 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -930.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.962813 (E_RNA) where: Base-Base interactions energy: -549.853 where: short stacking energy: -227.278 Base-Backbone interact. energy: -0.372 local terms energy: -234.737626 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -835.280462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.280462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.080462 (E_RNA) where: Base-Base interactions energy: -494.213 where: short stacking energy: -188.221 Base-Backbone interact. energy: -0.773 local terms energy: -207.095089 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -843.039754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.039754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.639754 (E_RNA) where: Base-Base interactions energy: -463.497 where: short stacking energy: -175.370 Base-Backbone interact. energy: 0.015 local terms energy: -230.158612 where: bonds (distance) C4'-P energy: -57.405 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -852.211574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.211574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.611574 (E_RNA) where: Base-Base interactions energy: -503.050 where: short stacking energy: -211.419 Base-Backbone interact. energy: -1.431 local terms energy: -200.130949 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -718.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373454 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -164.599 Base-Backbone interact. energy: -1.343 local terms energy: -174.048666 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1086.505808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.505808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.705808 (E_RNA) where: Base-Base interactions energy: -667.145 where: short stacking energy: -260.687 Base-Backbone interact. energy: -1.134 local terms energy: -281.426345 where: bonds (distance) C4'-P energy: -56.244 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -52.680 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1017.129950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.129950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.129950 (E_RNA) where: Base-Base interactions energy: -593.390 where: short stacking energy: -255.828 Base-Backbone interact. energy: 0.136 local terms energy: -279.875425 where: bonds (distance) C4'-P energy: -51.110 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -77.076 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -987.764923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.764923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.364923 (E_RNA) where: Base-Base interactions energy: -569.800 where: short stacking energy: -239.035 Base-Backbone interact. energy: -0.620 local terms energy: -267.944984 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -64.980 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -59.606 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -983.970396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.970396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.770396 (E_RNA) where: Base-Base interactions energy: -585.720 where: short stacking energy: -232.430 Base-Backbone interact. energy: -1.742 local terms energy: -245.308438 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -67.166 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -941.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.945920 (E_RNA) where: Base-Base interactions energy: -555.320 where: short stacking energy: -230.859 Base-Backbone interact. energy: 0.624 local terms energy: -237.250727 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -933.566844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.566844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.966844 (E_RNA) where: Base-Base interactions energy: -543.304 where: short stacking energy: -222.893 Base-Backbone interact. energy: -0.331 local terms energy: -242.331961 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -841.378736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.378736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.178736 (E_RNA) where: Base-Base interactions energy: -477.600 where: short stacking energy: -196.551 Base-Backbone interact. energy: -0.823 local terms energy: -229.755981 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -838.653081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.653081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.853081 (E_RNA) where: Base-Base interactions energy: -468.430 where: short stacking energy: -194.110 Base-Backbone interact. energy: -1.144 local terms energy: -223.279032 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -852.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.826909 (E_RNA) where: Base-Base interactions energy: -488.786 where: short stacking energy: -189.390 Base-Backbone interact. energy: -0.577 local terms energy: -213.464092 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -55.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -726.802256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.802256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.402256 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -152.953 Base-Backbone interact. energy: -2.829 local terms energy: -211.721127 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1062.996032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.996032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.196032 (E_RNA) where: Base-Base interactions energy: -640.074 where: short stacking energy: -264.432 Base-Backbone interact. energy: -0.853 local terms energy: -285.268349 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1003.160554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.160554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.560554 (E_RNA) where: Base-Base interactions energy: -582.987 where: short stacking energy: -229.421 Base-Backbone interact. energy: 0.820 local terms energy: -273.393645 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -39.343 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1005.812819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.812819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.612819 (E_RNA) where: Base-Base interactions energy: -562.140 where: short stacking energy: -245.153 Base-Backbone interact. energy: -0.771 local terms energy: -291.701624 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -51.067 flat angles C4'-P-C4' energy: -62.060 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -977.628997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.628997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.028997 (E_RNA) where: Base-Base interactions energy: -569.875 where: short stacking energy: -228.717 Base-Backbone interact. energy: 1.356 local terms energy: -261.509824 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -50.919 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -935.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.602478 (E_RNA) where: Base-Base interactions energy: -524.274 where: short stacking energy: -228.855 Base-Backbone interact. energy: -0.596 local terms energy: -264.731882 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -59.680 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -903.371813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.371813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.171813 (E_RNA) where: Base-Base interactions energy: -520.349 where: short stacking energy: -212.825 Base-Backbone interact. energy: 0.867 local terms energy: -232.689026 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -840.896737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.896737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.896737 (E_RNA) where: Base-Base interactions energy: -472.510 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.498 local terms energy: -232.888221 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -862.430095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.430095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.630095 (E_RNA) where: Base-Base interactions energy: -479.910 where: short stacking energy: -208.261 Base-Backbone interact. energy: -0.350 local terms energy: -236.370482 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -55.041 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -828.762459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.762459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.362459 (E_RNA) where: Base-Base interactions energy: -466.603 where: short stacking energy: -182.089 Base-Backbone interact. energy: 1.656 local terms energy: -214.416154 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -741.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155891 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -154.980 Base-Backbone interact. energy: -1.414 local terms energy: -199.976950 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1087.913046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.913046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.913046 (E_RNA) where: Base-Base interactions energy: -664.957 where: short stacking energy: -260.134 Base-Backbone interact. energy: -1.467 local terms energy: -286.489317 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -54.292 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -70.977 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1011.504602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.504602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.504602 (E_RNA) where: Base-Base interactions energy: -588.595 where: short stacking energy: -256.881 Base-Backbone interact. energy: -0.464 local terms energy: -278.445038 where: bonds (distance) C4'-P energy: -57.340 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -999.215599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.215599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.015599 (E_RNA) where: Base-Base interactions energy: -579.894 where: short stacking energy: -259.701 Base-Backbone interact. energy: -0.954 local terms energy: -276.166926 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1006.684314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.684314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.284314 (E_RNA) where: Base-Base interactions energy: -591.058 where: short stacking energy: -265.097 Base-Backbone interact. energy: -0.085 local terms energy: -266.142055 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -80.317 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -939.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.613943 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -217.375 Base-Backbone interact. energy: -0.356 local terms energy: -260.051429 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -940.114933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.114933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.314933 (E_RNA) where: Base-Base interactions energy: -556.322 where: short stacking energy: -238.500 Base-Backbone interact. energy: -0.458 local terms energy: -237.534538 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -35.693 tors. eta vs tors. theta energy: -60.192 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -869.944279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.944279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.144279 (E_RNA) where: Base-Base interactions energy: -496.161 where: short stacking energy: -202.494 Base-Backbone interact. energy: -0.924 local terms energy: -227.059560 where: bonds (distance) C4'-P energy: -37.902 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -834.493411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.493411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.493411 (E_RNA) where: Base-Base interactions energy: -470.740 where: short stacking energy: -202.738 Base-Backbone interact. energy: -0.258 local terms energy: -228.495596 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -792.807499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.807499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607499 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.453 local terms energy: -211.101886 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -740.153832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.153832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.953832 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -157.418 Base-Backbone interact. energy: 2.771 local terms energy: -198.892445 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -61.131 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1083.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.461538 (E_RNA) where: Base-Base interactions energy: -668.200 where: short stacking energy: -267.341 Base-Backbone interact. energy: -1.082 local terms energy: -281.179010 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -69.510 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1012.485462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.485462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.285462 (E_RNA) where: Base-Base interactions energy: -578.785 where: short stacking energy: -248.208 Base-Backbone interact. energy: -1.319 local terms energy: -281.181148 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -61.145 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -993.407144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.407144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.807144 (E_RNA) where: Base-Base interactions energy: -574.292 where: short stacking energy: -262.307 Base-Backbone interact. energy: -1.223 local terms energy: -270.293033 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -75.460 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -970.213575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.213575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.813575 (E_RNA) where: Base-Base interactions energy: -549.462 where: short stacking energy: -227.843 Base-Backbone interact. energy: 0.351 local terms energy: -271.703364 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -987.851753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.851753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.651753 (E_RNA) where: Base-Base interactions energy: -585.332 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.303 local terms energy: -251.016915 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -944.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.910488 (E_RNA) where: Base-Base interactions energy: -538.017 where: short stacking energy: -229.067 Base-Backbone interact. energy: -0.613 local terms energy: -256.280453 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -69.885 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -912.899690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.899690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.899690 (E_RNA) where: Base-Base interactions energy: -516.385 where: short stacking energy: -223.125 Base-Backbone interact. energy: 1.405 local terms energy: -253.919587 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -53.839 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -820.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.839468 (E_RNA) where: Base-Base interactions energy: -448.856 where: short stacking energy: -196.382 Base-Backbone interact. energy: -0.225 local terms energy: -221.758925 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -825.034499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.034499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.034499 (E_RNA) where: Base-Base interactions energy: -455.832 where: short stacking energy: -191.714 Base-Backbone interact. energy: 2.252 local terms energy: -236.454614 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -732.327695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.327695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527695 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -165.820 Base-Backbone interact. energy: 0.044 local terms energy: -179.846253 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1097.704647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.904647 (E_RNA) where: Base-Base interactions energy: -670.277 where: short stacking energy: -266.509 Base-Backbone interact. energy: -1.440 local terms energy: -289.187592 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -42.973 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1027.136670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.136670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.936670 (E_RNA) where: Base-Base interactions energy: -593.850 where: short stacking energy: -234.975 Base-Backbone interact. energy: -1.828 local terms energy: -280.258835 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -985.798847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.798847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.398847 (E_RNA) where: Base-Base interactions energy: -566.927 where: short stacking energy: -241.340 Base-Backbone interact. energy: -1.169 local terms energy: -268.303613 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -60.551 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -950.656276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.656276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.056276 (E_RNA) where: Base-Base interactions energy: -547.414 where: short stacking energy: -235.807 Base-Backbone interact. energy: -0.852 local terms energy: -254.790441 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -930.532543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.532543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.332543 (E_RNA) where: Base-Base interactions energy: -542.246 where: short stacking energy: -230.299 Base-Backbone interact. energy: -0.155 local terms energy: -236.931441 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -62.379 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -941.588121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.588121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.588121 (E_RNA) where: Base-Base interactions energy: -535.740 where: short stacking energy: -219.029 Base-Backbone interact. energy: -0.173 local terms energy: -261.675307 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -40.930 tors. eta vs tors. theta energy: -65.825 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -914.910936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.910936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.110936 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -216.170 Base-Backbone interact. energy: -0.546 local terms energy: -237.271628 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -764.171988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.171988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.371988 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -175.670 Base-Backbone interact. energy: -0.228 local terms energy: -210.529307 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -805.987400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.987400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.187400 (E_RNA) where: Base-Base interactions energy: -458.329 where: short stacking energy: -188.364 Base-Backbone interact. energy: 2.887 local terms energy: -213.745401 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -726.688208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.688208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.488208 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.930 local terms energy: -204.010114 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1076.430241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.430241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.630241 (E_RNA) where: Base-Base interactions energy: -671.381 where: short stacking energy: -270.559 Base-Backbone interact. energy: -1.232 local terms energy: -267.016531 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -51.774 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1020.575195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.575195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.375195 (E_RNA) where: Base-Base interactions energy: -606.202 where: short stacking energy: -246.408 Base-Backbone interact. energy: 0.057 local terms energy: -263.230983 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -70.911 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -981.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.668398 (E_RNA) where: Base-Base interactions energy: -564.313 where: short stacking energy: -236.183 Base-Backbone interact. energy: -2.476 local terms energy: -268.879568 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -951.340239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.340239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.940239 (E_RNA) where: Base-Base interactions energy: -566.086 where: short stacking energy: -232.396 Base-Backbone interact. energy: -0.565 local terms energy: -235.289514 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -953.120638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.120638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.720638 (E_RNA) where: Base-Base interactions energy: -554.246 where: short stacking energy: -242.959 Base-Backbone interact. energy: -1.427 local terms energy: -248.047413 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -75.854 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -932.584599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.584599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.984599 (E_RNA) where: Base-Base interactions energy: -532.621 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.736 local terms energy: -251.627641 where: bonds (distance) C4'-P energy: -47.957 bonds (distance) P-C4' energy: -57.210 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -59.085 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -906.014506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.014506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.414506 (E_RNA) where: Base-Base interactions energy: -527.815 where: short stacking energy: -203.696 Base-Backbone interact. energy: 0.671 local terms energy: -231.270507 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -793.294054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.294054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.494054 (E_RNA) where: Base-Base interactions energy: -448.398 where: short stacking energy: -198.527 Base-Backbone interact. energy: -0.877 local terms energy: -207.218804 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -759.115037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.115037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.115037 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -181.397 Base-Backbone interact. energy: -1.324 local terms energy: -206.344121 where: bonds (distance) C4'-P energy: -38.498 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -53.233 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -717.574007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.574007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.774007 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.879 local terms energy: -183.366953 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1083.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.038021 (E_RNA) where: Base-Base interactions energy: -665.763 where: short stacking energy: -266.384 Base-Backbone interact. energy: -0.759 local terms energy: -280.515989 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -54.759 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1020.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.491456 (E_RNA) where: Base-Base interactions energy: -612.353 where: short stacking energy: -251.893 Base-Backbone interact. energy: -0.666 local terms energy: -256.473265 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -72.186 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -985.020759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.020759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.820759 (E_RNA) where: Base-Base interactions energy: -554.664 where: short stacking energy: -228.063 Base-Backbone interact. energy: -0.916 local terms energy: -278.240746 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -62.103 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -933.485465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.485465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.885465 (E_RNA) where: Base-Base interactions energy: -544.907 where: short stacking energy: -217.853 Base-Backbone interact. energy: 2.730 local terms energy: -243.708539 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -941.492985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.492985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.692985 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -220.740 Base-Backbone interact. energy: -0.994 local terms energy: -264.071432 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -912.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.554356 (E_RNA) where: Base-Base interactions energy: -519.647 where: short stacking energy: -217.136 Base-Backbone interact. energy: -0.661 local terms energy: -241.246710 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -894.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.440071 (E_RNA) where: Base-Base interactions energy: -502.899 where: short stacking energy: -211.791 Base-Backbone interact. energy: -2.062 local terms energy: -240.478951 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -60.005 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -810.694639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.694639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.694639 (E_RNA) where: Base-Base interactions energy: -457.069 where: short stacking energy: -193.167 Base-Backbone interact. energy: -2.046 local terms energy: -216.579643 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -743.021869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.021869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821869 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.091 local terms energy: -200.102890 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: -142.200 (S_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: 222 Temperature: 1.350000 Total energy: -812.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.689153 (E_RNA) where: Base-Base interactions energy: -449.137 where: short stacking energy: -173.055 Base-Backbone interact. energy: 0.607 local terms energy: -214.159265 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1080.121098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.121098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.921098 (E_RNA) where: Base-Base interactions energy: -669.882 where: short stacking energy: -263.190 Base-Backbone interact. energy: -0.156 local terms energy: -276.882904 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -71.232 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1025.868881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.268881 (E_RNA) where: Base-Base interactions energy: -616.367 where: short stacking energy: -249.189 Base-Backbone interact. energy: 0.261 local terms energy: -262.162628 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -38.205 tors. eta vs tors. theta energy: -70.076 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -980.632249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.632249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.032249 (E_RNA) where: Base-Base interactions energy: -567.262 where: short stacking energy: -240.472 Base-Backbone interact. energy: -1.609 local terms energy: -264.161402 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -56.925 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -968.043192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.043192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.243192 (E_RNA) where: Base-Base interactions energy: -568.509 where: short stacking energy: -231.509 Base-Backbone interact. energy: -0.564 local terms energy: -253.170310 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -54.640 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -68.187 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -940.688293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.688293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.088293 (E_RNA) where: Base-Base interactions energy: -542.621 where: short stacking energy: -223.523 Base-Backbone interact. energy: -0.275 local terms energy: -250.192386 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -877.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.816335 (E_RNA) where: Base-Base interactions energy: -513.743 where: short stacking energy: -209.712 Base-Backbone interact. energy: 1.293 local terms energy: -222.365754 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -54.169 Dist. restrs. and SS energy: -142.200 (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: 223 Temperature: 1.200000 Total energy: -906.568770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.568770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.768770 (E_RNA) where: Base-Base interactions energy: -540.194 where: short stacking energy: -220.941 Base-Backbone interact. energy: 0.028 local terms energy: -220.602653 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -64.137 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -765.058144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.058144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.858144 (E_RNA) where: Base-Base interactions energy: -431.064 where: short stacking energy: -166.125 Base-Backbone interact. energy: 0.648 local terms energy: -192.441589 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: -142.200 (S_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: 223 Temperature: 1.300000 Total energy: -780.497394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.497394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.497394 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -180.318 Base-Backbone interact. energy: -1.177 local terms energy: -211.824893 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -788.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.781376 (E_RNA) where: Base-Base interactions energy: -449.022 where: short stacking energy: -168.109 Base-Backbone interact. energy: 3.507 local terms energy: -201.265643 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1044.712046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.712046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.512046 (E_RNA) where: Base-Base interactions energy: -627.222 where: short stacking energy: -255.715 Base-Backbone interact. energy: -1.610 local terms energy: -264.680421 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1057.405038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.605038 (E_RNA) where: Base-Base interactions energy: -643.136 where: short stacking energy: -255.234 Base-Backbone interact. energy: -0.924 local terms energy: -276.545861 where: bonds (distance) C4'-P energy: -53.866 bonds (distance) P-C4' energy: -56.729 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -68.654 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -977.179870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.179870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.779870 (E_RNA) where: Base-Base interactions energy: -551.751 where: short stacking energy: -243.247 Base-Backbone interact. energy: 0.370 local terms energy: -276.399225 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -51.658 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -40.154 tors. eta vs tors. theta energy: -69.561 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -968.688177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.688177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.488177 (E_RNA) where: Base-Base interactions energy: -560.324 where: short stacking energy: -233.706 Base-Backbone interact. energy: -1.668 local terms energy: -255.496449 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -915.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.987090 (E_RNA) where: Base-Base interactions energy: -514.638 where: short stacking energy: -209.773 Base-Backbone interact. energy: 1.481 local terms energy: -252.829945 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -937.151803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.151803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.151803 (E_RNA) where: Base-Base interactions energy: -545.641 where: short stacking energy: -223.295 Base-Backbone interact. energy: -0.927 local terms energy: -246.583709 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -55.565 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -67.237 Dist. restrs. and SS energy: -144.000 (S_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: 224 Temperature: 1.200000 Total energy: -902.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.538094 (E_RNA) where: Base-Base interactions energy: -513.565 where: short stacking energy: -196.216 Base-Backbone interact. energy: 4.051 local terms energy: -245.023717 where: bonds (distance) C4'-P energy: -55.997 bonds (distance) P-C4' energy: -58.666 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -765.967899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.967899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.167899 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -165.147 Base-Backbone interact. energy: 0.218 local terms energy: -219.002173 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -791.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.517656 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -192.470 Base-Backbone interact. energy: 0.445 local terms energy: -222.150525 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -819.011324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.011324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.411324 (E_RNA) where: Base-Base interactions energy: -456.355 where: short stacking energy: -176.676 Base-Backbone interact. energy: 0.372 local terms energy: -215.428304 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1027.988455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.988455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.388455 (E_RNA) where: Base-Base interactions energy: -607.281 where: short stacking energy: -254.563 Base-Backbone interact. energy: -0.788 local terms energy: -272.319461 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1073.961938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.961938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.961938 (E_RNA) where: Base-Base interactions energy: -664.875 where: short stacking energy: -271.458 Base-Backbone interact. energy: -1.165 local terms energy: -272.922392 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -994.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.436439 (E_RNA) where: Base-Base interactions energy: -567.356 where: short stacking energy: -241.292 Base-Backbone interact. energy: -0.398 local terms energy: -275.682464 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -72.813 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -956.192403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.192403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.192403 (E_RNA) where: Base-Base interactions energy: -532.301 where: short stacking energy: -224.752 Base-Backbone interact. energy: 0.624 local terms energy: -280.514989 where: bonds (distance) C4'-P energy: -56.898 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -65.972 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -952.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.404927 (E_RNA) where: Base-Base interactions energy: -551.599 where: short stacking energy: -236.146 Base-Backbone interact. energy: -1.697 local terms energy: -255.108890 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -908.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.458331 (E_RNA) where: Base-Base interactions energy: -518.910 where: short stacking energy: -203.499 Base-Backbone interact. energy: -0.262 local terms energy: -238.285595 where: bonds (distance) C4'-P energy: -49.641 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -898.340922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.340922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.540922 (E_RNA) where: Base-Base interactions energy: -512.171 where: short stacking energy: -215.075 Base-Backbone interact. energy: -0.218 local terms energy: -240.152293 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -797.626468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.626468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626468 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -192.610 Base-Backbone interact. energy: 1.759 local terms energy: -207.735667 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -738.388634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.388634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988634 (E_RNA) where: Base-Base interactions energy: -400.150 where: short stacking energy: -157.831 Base-Backbone interact. energy: 1.105 local terms energy: -207.943638 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -49.300 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -803.924897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.924897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.324897 (E_RNA) where: Base-Base interactions energy: -445.015 where: short stacking energy: -167.133 Base-Backbone interact. energy: -0.180 local terms energy: -211.129512 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1070.000979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.000979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.000979 (E_RNA) where: Base-Base interactions energy: -657.051 where: short stacking energy: -272.611 Base-Backbone interact. energy: 2.435 local terms energy: -280.385933 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1027.814138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.814138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.014138 (E_RNA) where: Base-Base interactions energy: -618.363 where: short stacking energy: -245.153 Base-Backbone interact. energy: 0.739 local terms energy: -264.390520 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -41.135 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -986.293049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.293049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.893049 (E_RNA) where: Base-Base interactions energy: -571.288 where: short stacking energy: -253.374 Base-Backbone interact. energy: -0.966 local terms energy: -264.638953 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -73.966 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -960.385225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.385225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.185225 (E_RNA) where: Base-Base interactions energy: -555.079 where: short stacking energy: -240.496 Base-Backbone interact. energy: -0.253 local terms energy: -253.852765 where: bonds (distance) C4'-P energy: -52.529 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -926.890230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.890230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.490230 (E_RNA) where: Base-Base interactions energy: -527.701 where: short stacking energy: -228.681 Base-Backbone interact. energy: 0.972 local terms energy: -250.761183 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -902.154353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.154353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.554353 (E_RNA) where: Base-Base interactions energy: -513.265 where: short stacking energy: -214.078 Base-Backbone interact. energy: 0.090 local terms energy: -241.378704 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -884.193704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.193704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.193704 (E_RNA) where: Base-Base interactions energy: -509.878 where: short stacking energy: -214.077 Base-Backbone interact. energy: 0.007 local terms energy: -230.322352 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: -144.000 (S_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: 226 Temperature: 1.250000 Total energy: -791.982091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.982091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.382091 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -177.042 Base-Backbone interact. energy: 1.839 local terms energy: -216.536975 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -716.803527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.803527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.603527 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -148.872 Base-Backbone interact. energy: -2.632 local terms energy: -200.366106 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -776.499572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.499572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.899572 (E_RNA) where: Base-Base interactions energy: -435.203 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.886 local terms energy: -192.809976 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1070.537297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.537297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.737297 (E_RNA) where: Base-Base interactions energy: -646.129 where: short stacking energy: -251.197 Base-Backbone interact. energy: -0.623 local terms energy: -286.986003 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1022.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.344890 (E_RNA) where: Base-Base interactions energy: -599.027 where: short stacking energy: -247.908 Base-Backbone interact. energy: -0.388 local terms energy: -271.930280 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -71.106 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -980.348863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.348863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.948863 (E_RNA) where: Base-Base interactions energy: -549.039 where: short stacking energy: -236.317 Base-Backbone interact. energy: 0.944 local terms energy: -282.854331 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -937.767456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.767456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.367456 (E_RNA) where: Base-Base interactions energy: -537.877 where: short stacking energy: -219.292 Base-Backbone interact. energy: -1.561 local terms energy: -248.929753 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -954.827264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.827264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.627264 (E_RNA) where: Base-Base interactions energy: -541.348 where: short stacking energy: -217.316 Base-Backbone interact. energy: -2.052 local terms energy: -260.226674 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -889.994408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.994408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.394408 (E_RNA) where: Base-Base interactions energy: -510.638 where: short stacking energy: -203.077 Base-Backbone interact. energy: -1.520 local terms energy: -230.236528 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -892.921428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.921428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.721428 (E_RNA) where: Base-Base interactions energy: -498.358 where: short stacking energy: -198.746 Base-Backbone interact. energy: -1.645 local terms energy: -241.718578 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -810.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.465076 (E_RNA) where: Base-Base interactions energy: -452.836 where: short stacking energy: -195.417 Base-Backbone interact. energy: 0.403 local terms energy: -228.032406 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -741.751325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.751325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.351325 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -159.917 Base-Backbone interact. energy: 0.105 local terms energy: -190.479565 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -794.663452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.663452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.863452 (E_RNA) where: Base-Base interactions energy: -449.790 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.267 local terms energy: -198.805949 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1088.228646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.228646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.028646 (E_RNA) where: Base-Base interactions energy: -669.166 where: short stacking energy: -272.715 Base-Backbone interact. energy: 0.696 local terms energy: -286.558461 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1038.077134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.077134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.877134 (E_RNA) where: Base-Base interactions energy: -599.693 where: short stacking energy: -257.615 Base-Backbone interact. energy: -1.639 local terms energy: -285.545240 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -57.278 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -76.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -973.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.858733 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -247.642 Base-Backbone interact. energy: -0.754 local terms energy: -275.821535 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -61.197 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -946.515803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.515803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.115803 (E_RNA) where: Base-Base interactions energy: -540.002 where: short stacking energy: -223.973 Base-Backbone interact. energy: -4.768 local terms energy: -252.345486 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -960.039536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.039536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.839536 (E_RNA) where: Base-Base interactions energy: -574.260 where: short stacking energy: -229.439 Base-Backbone interact. energy: 1.214 local terms energy: -235.793057 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -58.159 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -934.054236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.054236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.454236 (E_RNA) where: Base-Base interactions energy: -540.331 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.181 local terms energy: -245.942343 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -890.242102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.242102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.042102 (E_RNA) where: Base-Base interactions energy: -514.175 where: short stacking energy: -194.856 Base-Backbone interact. energy: -0.748 local terms energy: -224.119796 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -821.611926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.611926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.811926 (E_RNA) where: Base-Base interactions energy: -449.023 where: short stacking energy: -197.643 Base-Backbone interact. energy: -0.973 local terms energy: -243.816063 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -839.555967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.555967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755967 (E_RNA) where: Base-Base interactions energy: -487.706 where: short stacking energy: -188.721 Base-Backbone interact. energy: 0.029 local terms energy: -206.078931 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -732.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146591 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.731 local terms energy: -192.644242 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1073.834580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.834580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.834580 (E_RNA) where: Base-Base interactions energy: -664.991 where: short stacking energy: -260.869 Base-Backbone interact. energy: -1.549 local terms energy: -272.294340 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -69.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1031.649975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.649975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.249975 (E_RNA) where: Base-Base interactions energy: -595.125 where: short stacking energy: -249.031 Base-Backbone interact. energy: -2.471 local terms energy: -284.654682 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -73.825 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -996.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.427262 (E_RNA) where: Base-Base interactions energy: -571.395 where: short stacking energy: -262.566 Base-Backbone interact. energy: 0.497 local terms energy: -274.529193 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -58.678 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -994.259557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.259557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.459557 (E_RNA) where: Base-Base interactions energy: -584.298 where: short stacking energy: -255.157 Base-Backbone interact. energy: -2.364 local terms energy: -261.797126 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -939.701384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.701384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.501384 (E_RNA) where: Base-Base interactions energy: -528.525 where: short stacking energy: -221.868 Base-Backbone interact. energy: -0.981 local terms energy: -258.994624 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -69.537 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -906.328525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.328525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.328525 (E_RNA) where: Base-Base interactions energy: -525.316 where: short stacking energy: -221.356 Base-Backbone interact. energy: -0.754 local terms energy: -236.258625 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: -144.000 (S_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: 229 Temperature: 1.200000 Total energy: -889.204857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.204857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.404857 (E_RNA) where: Base-Base interactions energy: -510.487 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.674 local terms energy: -232.244016 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -834.346890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.346890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.946890 (E_RNA) where: Base-Base interactions energy: -485.358 where: short stacking energy: -199.173 Base-Backbone interact. energy: -1.293 local terms energy: -198.295363 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -814.147484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.147484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.347484 (E_RNA) where: Base-Base interactions energy: -463.304 where: short stacking energy: -192.948 Base-Backbone interact. energy: -0.860 local terms energy: -213.183069 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -721.680574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.680574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.880574 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -145.818 Base-Backbone interact. energy: -1.303 local terms energy: -181.633794 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1075.041918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.041918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.841918 (E_RNA) where: Base-Base interactions energy: -654.324 where: short stacking energy: -263.295 Base-Backbone interact. energy: -1.039 local terms energy: -286.479269 where: bonds (distance) C4'-P energy: -55.432 bonds (distance) P-C4' energy: -59.721 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1013.487987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.487987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.287987 (E_RNA) where: Base-Base interactions energy: -600.713 where: short stacking energy: -252.583 Base-Backbone interact. energy: 0.941 local terms energy: -262.515891 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -987.413627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.413627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.013627 (E_RNA) where: Base-Base interactions energy: -562.445 where: short stacking energy: -249.076 Base-Backbone interact. energy: 1.376 local terms energy: -276.944026 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -994.953266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.953266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.753266 (E_RNA) where: Base-Base interactions energy: -563.865 where: short stacking energy: -235.139 Base-Backbone interact. energy: 2.404 local terms energy: -282.292807 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -41.487 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -961.079491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.079491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.479491 (E_RNA) where: Base-Base interactions energy: -552.123 where: short stacking energy: -237.649 Base-Backbone interact. energy: -1.147 local terms energy: -260.209685 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -55.581 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -903.373014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.373014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.773014 (E_RNA) where: Base-Base interactions energy: -503.076 where: short stacking energy: -208.673 Base-Backbone interact. energy: -0.768 local terms energy: -251.928689 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -60.992 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -865.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.291757 (E_RNA) where: Base-Base interactions energy: -496.207 where: short stacking energy: -210.216 Base-Backbone interact. energy: 0.600 local terms energy: -222.684054 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -864.880501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.880501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.480501 (E_RNA) where: Base-Base interactions energy: -495.524 where: short stacking energy: -207.318 Base-Backbone interact. energy: 2.336 local terms energy: -222.292736 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -808.886532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.886532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.086532 (E_RNA) where: Base-Base interactions energy: -458.929 where: short stacking energy: -171.473 Base-Backbone interact. energy: 0.317 local terms energy: -213.474568 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -696.994476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.994476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394476 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -150.396 Base-Backbone interact. energy: 0.591 local terms energy: -174.266445 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -41.564 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1083.230722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.230722 (E_RNA) where: Base-Base interactions energy: -662.414 where: short stacking energy: -274.021 Base-Backbone interact. energy: -0.590 local terms energy: -285.226746 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -61.484 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -46.302 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1027.084595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.084595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.684595 (E_RNA) where: Base-Base interactions energy: -601.242 where: short stacking energy: -243.512 Base-Backbone interact. energy: -0.367 local terms energy: -276.076532 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -75.696 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -990.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.247650 (E_RNA) where: Base-Base interactions energy: -558.519 where: short stacking energy: -254.716 Base-Backbone interact. energy: -0.229 local terms energy: -280.499396 where: bonds (distance) C4'-P energy: -51.382 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -42.509 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -967.529259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.529259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.129259 (E_RNA) where: Base-Base interactions energy: -560.636 where: short stacking energy: -233.317 Base-Backbone interact. energy: -1.580 local terms energy: -255.913278 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -58.422 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -62.039 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -986.692256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.692256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.292256 (E_RNA) where: Base-Base interactions energy: -565.437 where: short stacking energy: -224.997 Base-Backbone interact. energy: 1.597 local terms energy: -273.452278 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -923.588116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.588116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.188116 (E_RNA) where: Base-Base interactions energy: -515.607 where: short stacking energy: -210.337 Base-Backbone interact. energy: -1.194 local terms energy: -257.386395 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -843.400093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.400093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.600093 (E_RNA) where: Base-Base interactions energy: -493.294 where: short stacking energy: -194.910 Base-Backbone interact. energy: -0.387 local terms energy: -203.918508 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -858.484421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.484421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.484421 (E_RNA) where: Base-Base interactions energy: -499.366 where: short stacking energy: -189.736 Base-Backbone interact. energy: -0.880 local terms energy: -214.238466 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -785.952729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.952729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.952729 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.271 local terms energy: -207.132257 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -698.067459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067459 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -151.206 Base-Backbone interact. energy: -1.059 local terms energy: -185.883067 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1090.838052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.838052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.838052 (E_RNA) where: Base-Base interactions energy: -664.819 where: short stacking energy: -261.703 Base-Backbone interact. energy: -1.756 local terms energy: -289.263068 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -78.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1028.897672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.897672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.497672 (E_RNA) where: Base-Base interactions energy: -598.386 where: short stacking energy: -264.774 Base-Backbone interact. energy: 1.823 local terms energy: -282.934112 where: bonds (distance) C4'-P energy: -50.665 bonds (distance) P-C4' energy: -58.183 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -975.541251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.541251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.141251 (E_RNA) where: Base-Base interactions energy: -565.125 where: short stacking energy: -238.587 Base-Backbone interact. energy: -2.151 local terms energy: -258.866019 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -59.031 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -969.057734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.057734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.657734 (E_RNA) where: Base-Base interactions energy: -569.557 where: short stacking energy: -239.667 Base-Backbone interact. energy: -1.349 local terms energy: -248.751759 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -42.330 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -942.204082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.204082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.804082 (E_RNA) where: Base-Base interactions energy: -549.961 where: short stacking energy: -227.716 Base-Backbone interact. energy: -0.665 local terms energy: -242.178163 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -67.540 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -944.502942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.502942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.302942 (E_RNA) where: Base-Base interactions energy: -534.505 where: short stacking energy: -229.062 Base-Backbone interact. energy: -1.102 local terms energy: -257.695585 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -880.806257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.806257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.206257 (E_RNA) where: Base-Base interactions energy: -497.824 where: short stacking energy: -196.958 Base-Backbone interact. energy: 0.661 local terms energy: -236.043168 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -54.678 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -35.565 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -855.162788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.162788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.562788 (E_RNA) where: Base-Base interactions energy: -487.126 where: short stacking energy: -194.629 Base-Backbone interact. energy: 5.753 local terms energy: -226.189688 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -812.774112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.774112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.774112 (E_RNA) where: Base-Base interactions energy: -453.419 where: short stacking energy: -188.225 Base-Backbone interact. energy: 1.081 local terms energy: -225.436531 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -711.779383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.779383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379383 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -160.648 Base-Backbone interact. energy: 0.469 local terms energy: -191.030586 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1072.310899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.310899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.510899 (E_RNA) where: Base-Base interactions energy: -662.508 where: short stacking energy: -269.755 Base-Backbone interact. energy: -3.147 local terms energy: -269.855898 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1033.669449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.669449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.469449 (E_RNA) where: Base-Base interactions energy: -611.117 where: short stacking energy: -255.925 Base-Backbone interact. energy: -0.464 local terms energy: -270.887974 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -50.114 flat angles C4'-P-C4' energy: -55.267 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -973.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.825122 (E_RNA) where: Base-Base interactions energy: -564.942 where: short stacking energy: -243.732 Base-Backbone interact. energy: -0.480 local terms energy: -256.403511 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -939.679995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.679995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.079995 (E_RNA) where: Base-Base interactions energy: -551.883 where: short stacking energy: -229.533 Base-Backbone interact. energy: 0.766 local terms energy: -240.962571 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -933.629032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.629032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.429032 (E_RNA) where: Base-Base interactions energy: -542.997 where: short stacking energy: -222.273 Base-Backbone interact. energy: -0.515 local terms energy: -238.917546 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -960.048656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.048656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.448656 (E_RNA) where: Base-Base interactions energy: -559.858 where: short stacking energy: -219.611 Base-Backbone interact. energy: 0.629 local terms energy: -253.219985 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -887.707150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.707150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.507150 (E_RNA) where: Base-Base interactions energy: -507.304 where: short stacking energy: -221.441 Base-Backbone interact. energy: 0.743 local terms energy: -238.946621 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -35.484 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -805.748955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.748955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.348955 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -180.314 Base-Backbone interact. energy: 1.542 local terms energy: -228.248898 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: -140.400 (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: 233 Temperature: 1.300000 Total energy: -788.181091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.181091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.981091 (E_RNA) where: Base-Base interactions energy: -448.759 where: short stacking energy: -182.589 Base-Backbone interact. energy: -0.499 local terms energy: -205.723104 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -709.114254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.114254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914254 (E_RNA) where: Base-Base interactions energy: -370.977 where: short stacking energy: -145.092 Base-Backbone interact. energy: 2.588 local terms energy: -198.524973 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1100.154589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.154589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.354589 (E_RNA) where: Base-Base interactions energy: -678.858 where: short stacking energy: -268.818 Base-Backbone interact. energy: -0.955 local terms energy: -283.541527 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -77.471 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1021.114902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.114902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.914902 (E_RNA) where: Base-Base interactions energy: -592.874 where: short stacking energy: -260.050 Base-Backbone interact. energy: -0.801 local terms energy: -276.239662 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -60.388 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -77.288 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -989.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.128092 (E_RNA) where: Base-Base interactions energy: -569.158 where: short stacking energy: -244.033 Base-Backbone interact. energy: -0.402 local terms energy: -268.567916 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -73.569 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -957.311488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.311488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.711488 (E_RNA) where: Base-Base interactions energy: -556.630 where: short stacking energy: -229.584 Base-Backbone interact. energy: -0.442 local terms energy: -252.639937 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -70.576 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -974.308670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.308670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.908670 (E_RNA) where: Base-Base interactions energy: -567.974 where: short stacking energy: -226.759 Base-Backbone interact. energy: -0.465 local terms energy: -265.469112 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -50.283 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -912.623377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.623377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023377 (E_RNA) where: Base-Base interactions energy: -535.575 where: short stacking energy: -222.307 Base-Backbone interact. energy: -0.868 local terms energy: -228.579904 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -52.323 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -59.366 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -838.641608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.641608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.641608 (E_RNA) where: Base-Base interactions energy: -465.333 where: short stacking energy: -184.523 Base-Backbone interact. energy: -1.149 local terms energy: -228.159945 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: -144.000 (S_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: 234 Temperature: 1.250000 Total energy: -872.029197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.029197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.629197 (E_RNA) where: Base-Base interactions energy: -496.701 where: short stacking energy: -198.021 Base-Backbone interact. energy: -0.841 local terms energy: -225.087758 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -829.072682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.072682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.272682 (E_RNA) where: Base-Base interactions energy: -479.539 where: short stacking energy: -191.317 Base-Backbone interact. energy: 3.566 local terms energy: -207.299756 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -758.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.280704 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -158.570 Base-Backbone interact. energy: 0.493 local terms energy: -192.397924 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1089.493941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.493941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.693941 (E_RNA) where: Base-Base interactions energy: -669.693 where: short stacking energy: -269.768 Base-Backbone interact. energy: -1.680 local terms energy: -281.321303 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -77.397 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1035.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.017061 (E_RNA) where: Base-Base interactions energy: -606.808 where: short stacking energy: -254.596 Base-Backbone interact. energy: -1.751 local terms energy: -277.457798 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -54.609 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -982.875693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.875693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.675693 (E_RNA) where: Base-Base interactions energy: -567.118 where: short stacking energy: -231.880 Base-Backbone interact. energy: -0.801 local terms energy: -263.756110 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -976.100731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.100731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.500731 (E_RNA) where: Base-Base interactions energy: -580.435 where: short stacking energy: -244.259 Base-Backbone interact. energy: -0.821 local terms energy: -247.244584 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -935.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.188550 (E_RNA) where: Base-Base interactions energy: -521.270 where: short stacking energy: -219.573 Base-Backbone interact. energy: -0.514 local terms energy: -262.404585 where: bonds (distance) C4'-P energy: -50.795 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -58.051 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -925.896100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.896100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.696100 (E_RNA) where: Base-Base interactions energy: -536.747 where: short stacking energy: -219.876 Base-Backbone interact. energy: -1.049 local terms energy: -236.900377 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -60.418 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -881.510245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.510245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.710245 (E_RNA) where: Base-Base interactions energy: -505.779 where: short stacking energy: -198.558 Base-Backbone interact. energy: 0.698 local terms energy: -230.630029 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -818.542723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.542723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.942723 (E_RNA) where: Base-Base interactions energy: -463.525 where: short stacking energy: -194.013 Base-Backbone interact. energy: -0.435 local terms energy: -215.982309 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -807.544730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.544730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.744730 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -176.311 Base-Backbone interact. energy: -0.682 local terms energy: -202.879208 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -761.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.943648 (E_RNA) where: Base-Base interactions energy: -443.641 where: short stacking energy: -182.978 Base-Backbone interact. energy: 0.429 local terms energy: -186.732110 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1095.859876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.859876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.859876 (E_RNA) where: Base-Base interactions energy: -670.208 where: short stacking energy: -272.652 Base-Backbone interact. energy: -2.525 local terms energy: -288.127670 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -64.471 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1044.394866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.394866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.794866 (E_RNA) where: Base-Base interactions energy: -620.144 where: short stacking energy: -273.589 Base-Backbone interact. energy: -1.477 local terms energy: -275.174520 where: bonds (distance) C4'-P energy: -54.066 bonds (distance) P-C4' energy: -50.045 flat angles C4'-P-C4' energy: -54.729 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -72.478 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1018.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.070631 (E_RNA) where: Base-Base interactions energy: -581.301 where: short stacking energy: -247.419 Base-Backbone interact. energy: -0.796 local terms energy: -286.973615 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -60.058 flat angles P-C4'-P energy: -47.547 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -971.855998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.855998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.455998 (E_RNA) where: Base-Base interactions energy: -569.125 where: short stacking energy: -237.167 Base-Backbone interact. energy: -2.001 local terms energy: -251.329732 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -956.471427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.071427 (E_RNA) where: Base-Base interactions energy: -561.910 where: short stacking energy: -235.188 Base-Backbone interact. energy: -0.131 local terms energy: -245.031029 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -53.838 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -66.961 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -910.636566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.636566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.036566 (E_RNA) where: Base-Base interactions energy: -526.362 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.773 local terms energy: -235.901665 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -56.682 flat angles C4'-P-C4' energy: -50.098 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -865.942814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.942814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.742814 (E_RNA) where: Base-Base interactions energy: -493.189 where: short stacking energy: -193.783 Base-Backbone interact. energy: -1.368 local terms energy: -220.185536 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -799.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.225826 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -175.301 Base-Backbone interact. energy: -0.091 local terms energy: -217.062089 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -809.621455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.621455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.621455 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -177.028 Base-Backbone interact. energy: -0.854 local terms energy: -216.498013 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -705.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729038 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -130.848 Base-Backbone interact. energy: 1.241 local terms energy: -194.202586 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -52.434 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1071.914760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.914760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.114760 (E_RNA) where: Base-Base interactions energy: -642.762 where: short stacking energy: -266.157 Base-Backbone interact. energy: -0.632 local terms energy: -291.719967 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -66.320 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1032.987409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.987409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.587409 (E_RNA) where: Base-Base interactions energy: -592.590 where: short stacking energy: -259.900 Base-Backbone interact. energy: 1.483 local terms energy: -292.481024 where: bonds (distance) C4'-P energy: -59.701 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -55.155 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -81.015 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1015.037211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.037211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.837211 (E_RNA) where: Base-Base interactions energy: -604.036 where: short stacking energy: -259.127 Base-Backbone interact. energy: -0.005 local terms energy: -259.795657 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -968.892572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.892572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.692572 (E_RNA) where: Base-Base interactions energy: -569.829 where: short stacking energy: -230.098 Base-Backbone interact. energy: -0.728 local terms energy: -247.135513 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -935.149946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.149946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.149946 (E_RNA) where: Base-Base interactions energy: -553.762 where: short stacking energy: -234.510 Base-Backbone interact. energy: 0.726 local terms energy: -238.113073 where: bonds (distance) C4'-P energy: -52.590 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -908.679803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.679803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.279803 (E_RNA) where: Base-Base interactions energy: -526.707 where: short stacking energy: -223.431 Base-Backbone interact. energy: 0.129 local terms energy: -232.701810 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -904.491971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.491971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.891971 (E_RNA) where: Base-Base interactions energy: -533.866 where: short stacking energy: -226.427 Base-Backbone interact. energy: 2.934 local terms energy: -225.959828 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -807.615455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.615455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.215455 (E_RNA) where: Base-Base interactions energy: -447.878 where: short stacking energy: -187.098 Base-Backbone interact. energy: 2.033 local terms energy: -221.370699 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: -140.400 (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: 237 Temperature: 1.300000 Total energy: -792.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.220636 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -164.703 Base-Backbone interact. energy: 0.892 local terms energy: -226.423399 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -719.683099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.683099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.883099 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -159.311 Base-Backbone interact. energy: 0.576 local terms energy: -193.477303 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1074.448432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.448432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.648432 (E_RNA) where: Base-Base interactions energy: -667.343 where: short stacking energy: -258.512 Base-Backbone interact. energy: -1.093 local terms energy: -269.212430 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -75.718 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1031.485271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.485271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.285271 (E_RNA) where: Base-Base interactions energy: -593.659 where: short stacking energy: -253.170 Base-Backbone interact. energy: -0.900 local terms energy: -285.726306 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -78.607 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1015.474286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.474286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.274286 (E_RNA) where: Base-Base interactions energy: -582.474 where: short stacking energy: -256.543 Base-Backbone interact. energy: -0.793 local terms energy: -281.006950 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -60.050 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -68.214 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -955.450957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.450957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.650957 (E_RNA) where: Base-Base interactions energy: -544.137 where: short stacking energy: -235.014 Base-Backbone interact. energy: 0.804 local terms energy: -266.318065 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -954.081971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.081971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.281971 (E_RNA) where: Base-Base interactions energy: -539.722 where: short stacking energy: -235.471 Base-Backbone interact. energy: -0.844 local terms energy: -267.716080 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -905.319412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.319412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.719412 (E_RNA) where: Base-Base interactions energy: -511.561 where: short stacking energy: -206.378 Base-Backbone interact. energy: -1.500 local terms energy: -244.658862 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -886.309175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.109175 (E_RNA) where: Base-Base interactions energy: -494.695 where: short stacking energy: -205.304 Base-Backbone interact. energy: -0.761 local terms energy: -239.652805 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -53.135 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -785.490497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.490497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.490497 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -177.798 Base-Backbone interact. energy: 2.050 local terms energy: -219.478247 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -785.273722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.273722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.273722 (E_RNA) where: Base-Base interactions energy: -447.190 where: short stacking energy: -182.064 Base-Backbone interact. energy: 1.211 local terms energy: -204.294001 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -52.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -762.339615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.339615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.339615 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -156.838 Base-Backbone interact. energy: -2.056 local terms energy: -199.552713 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: -144.000 (S_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: 239 Temperature: 0.900000 Total energy: -1076.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.463427 (E_RNA) where: Base-Base interactions energy: -658.525 where: short stacking energy: -252.566 Base-Backbone interact. energy: -1.005 local terms energy: -281.933148 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1025.839873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.839873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.839873 (E_RNA) where: Base-Base interactions energy: -598.265 where: short stacking energy: -257.876 Base-Backbone interact. energy: -1.233 local terms energy: -282.342278 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -73.361 Dist. restrs. and SS energy: -144.000 (S_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: 239 Temperature: 1.000000 Total energy: -1014.554814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.554814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.154814 (E_RNA) where: Base-Base interactions energy: -583.704 where: short stacking energy: -243.101 Base-Backbone interact. energy: -2.302 local terms energy: -279.149096 where: bonds (distance) C4'-P energy: -54.322 bonds (distance) P-C4' energy: -60.626 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -969.066913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.066913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.666913 (E_RNA) where: Base-Base interactions energy: -566.194 where: short stacking energy: -232.296 Base-Backbone interact. energy: 0.692 local terms energy: -254.165366 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -42.048 tors. eta vs tors. theta energy: -58.253 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -936.985435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.985435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.385435 (E_RNA) where: Base-Base interactions energy: -540.647 where: short stacking energy: -228.621 Base-Backbone interact. energy: 5.690 local terms energy: -254.428979 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -884.484332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.484332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.484332 (E_RNA) where: Base-Base interactions energy: -503.569 where: short stacking energy: -205.463 Base-Backbone interact. energy: -0.385 local terms energy: -236.530581 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -880.280681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.280681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.480681 (E_RNA) where: Base-Base interactions energy: -505.263 where: short stacking energy: -187.659 Base-Backbone interact. energy: -0.725 local terms energy: -228.492351 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -57.058 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -853.656971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.656971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.656971 (E_RNA) where: Base-Base interactions energy: -477.713 where: short stacking energy: -194.169 Base-Backbone interact. energy: 1.863 local terms energy: -233.806556 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -48.452 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -59.916 Dist. restrs. and SS energy: -144.000 (S_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: 239 Temperature: 1.300000 Total energy: -784.097664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.097664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.497664 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -176.445 Base-Backbone interact. energy: -1.336 local terms energy: -222.511361 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -786.191529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.191529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.191529 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.691 local terms energy: -170.004834 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1058.022999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.022999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.822999 (E_RNA) where: Base-Base interactions energy: -613.547 where: short stacking energy: -250.119 Base-Backbone interact. energy: -2.611 local terms energy: -290.665078 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -76.396 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1075.961708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.961708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.161708 (E_RNA) where: Base-Base interactions energy: -651.397 where: short stacking energy: -267.979 Base-Backbone interact. energy: -0.532 local terms energy: -287.232009 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -992.653641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.653641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.453641 (E_RNA) where: Base-Base interactions energy: -569.645 where: short stacking energy: -237.618 Base-Backbone interact. energy: -0.409 local terms energy: -271.399795 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -71.063 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -990.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.387625 (E_RNA) where: Base-Base interactions energy: -575.510 where: short stacking energy: -257.663 Base-Backbone interact. energy: 1.353 local terms energy: -272.230362 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -976.882708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.882708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.682708 (E_RNA) where: Base-Base interactions energy: -577.463 where: short stacking energy: -229.539 Base-Backbone interact. energy: -1.320 local terms energy: -246.899264 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -67.516 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -898.824340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.824340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.424340 (E_RNA) where: Base-Base interactions energy: -502.864 where: short stacking energy: -211.999 Base-Backbone interact. energy: -1.816 local terms energy: -244.744491 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -58.058 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -872.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.607186 (E_RNA) where: Base-Base interactions energy: -504.823 where: short stacking energy: -210.102 Base-Backbone interact. energy: 3.415 local terms energy: -239.199061 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -68.392 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -839.689234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.689234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.889234 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -194.878 Base-Backbone interact. energy: 1.738 local terms energy: -216.548685 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -811.916924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.916924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.316924 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -191.826 Base-Backbone interact. energy: -0.791 local terms energy: -197.555574 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -750.725128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.725128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525128 (E_RNA) where: Base-Base interactions energy: -414.867 where: short stacking energy: -158.839 Base-Backbone interact. energy: 1.795 local terms energy: -195.453595 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1056.619352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.619352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.219352 (E_RNA) where: Base-Base interactions energy: -617.562 where: short stacking energy: -263.832 Base-Backbone interact. energy: 1.757 local terms energy: -291.414611 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -58.322 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -76.406 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1064.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.036062 (E_RNA) where: Base-Base interactions energy: -655.119 where: short stacking energy: -243.296 Base-Backbone interact. energy: -2.271 local terms energy: -271.646537 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -993.060297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.060297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.860297 (E_RNA) where: Base-Base interactions energy: -565.323 where: short stacking energy: -231.669 Base-Backbone interact. energy: -1.070 local terms energy: -275.467565 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -965.420071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.420071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.820071 (E_RNA) where: Base-Base interactions energy: -556.382 where: short stacking energy: -220.036 Base-Backbone interact. energy: -1.801 local terms energy: -259.637168 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -66.889 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -951.868286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.868286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.468286 (E_RNA) where: Base-Base interactions energy: -547.316 where: short stacking energy: -224.143 Base-Backbone interact. energy: -1.482 local terms energy: -253.670105 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -896.585934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.585934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.585934 (E_RNA) where: Base-Base interactions energy: -516.601 where: short stacking energy: -226.011 Base-Backbone interact. energy: -1.413 local terms energy: -243.571541 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -60.032 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -864.310678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.310678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.110678 (E_RNA) where: Base-Base interactions energy: -484.750 where: short stacking energy: -202.807 Base-Backbone interact. energy: -0.403 local terms energy: -227.958387 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -59.294 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -819.427756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.427756 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -185.311 Base-Backbone interact. energy: -0.734 local terms energy: -202.515478 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -806.694202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.694202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.494202 (E_RNA) where: Base-Base interactions energy: -459.502 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.602 local terms energy: -195.390102 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -742.146556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.146556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146556 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -168.737 Base-Backbone interact. energy: -1.019 local terms energy: -186.198777 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1074.527173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.527173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.727173 (E_RNA) where: Base-Base interactions energy: -648.494 where: short stacking energy: -258.887 Base-Backbone interact. energy: -0.824 local terms energy: -288.408450 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -58.549 flat angles P-C4'-P energy: -42.639 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1037.314099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.314099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.514099 (E_RNA) where: Base-Base interactions energy: -599.125 where: short stacking energy: -266.471 Base-Backbone interact. energy: -0.825 local terms energy: -291.563958 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -78.878 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1004.158009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.958009 (E_RNA) where: Base-Base interactions energy: -573.062 where: short stacking energy: -241.966 Base-Backbone interact. energy: -1.968 local terms energy: -277.927294 where: bonds (distance) C4'-P energy: -54.376 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -966.073561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.073561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.473561 (E_RNA) where: Base-Base interactions energy: -560.426 where: short stacking energy: -249.707 Base-Backbone interact. energy: 0.716 local terms energy: -258.763491 where: bonds (distance) C4'-P energy: -53.749 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -931.065157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.065157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.065157 (E_RNA) where: Base-Base interactions energy: -548.523 where: short stacking energy: -235.281 Base-Backbone interact. energy: 3.963 local terms energy: -251.505471 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -910.184133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.184133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.984133 (E_RNA) where: Base-Base interactions energy: -517.735 where: short stacking energy: -217.403 Base-Backbone interact. energy: -2.131 local terms energy: -239.117803 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -46.208 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -904.357348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.357348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.957348 (E_RNA) where: Base-Base interactions energy: -514.325 where: short stacking energy: -212.816 Base-Backbone interact. energy: 1.673 local terms energy: -242.306087 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -47.913 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -834.996348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.996348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.396348 (E_RNA) where: Base-Base interactions energy: -467.515 where: short stacking energy: -200.842 Base-Backbone interact. energy: -0.461 local terms energy: -219.420083 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -820.466893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.466893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.266893 (E_RNA) where: Base-Base interactions energy: -449.661 where: short stacking energy: -188.688 Base-Backbone interact. energy: 1.707 local terms energy: -230.312955 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -142.200 (S_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: 242 Temperature: 1.350000 Total energy: -763.808627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.808627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.008627 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -168.851 Base-Backbone interact. energy: 1.948 local terms energy: -216.551674 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1087.533366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.533366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.733366 (E_RNA) where: Base-Base interactions energy: -662.928 where: short stacking energy: -255.467 Base-Backbone interact. energy: -0.296 local terms energy: -287.509258 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1025.028216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.028216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.428216 (E_RNA) where: Base-Base interactions energy: -590.258 where: short stacking energy: -250.425 Base-Backbone interact. energy: -0.804 local terms energy: -286.365623 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1004.796847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.796847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.196847 (E_RNA) where: Base-Base interactions energy: -585.757 where: short stacking energy: -234.497 Base-Backbone interact. energy: -1.493 local terms energy: -269.947375 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -63.099 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -970.587578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.587578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.387578 (E_RNA) where: Base-Base interactions energy: -559.470 where: short stacking energy: -225.209 Base-Backbone interact. energy: -2.104 local terms energy: -257.813803 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -905.746810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.746810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.746810 (E_RNA) where: Base-Base interactions energy: -516.803 where: short stacking energy: -226.234 Base-Backbone interact. energy: -2.555 local terms energy: -251.388671 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -905.507651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.507651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.707651 (E_RNA) where: Base-Base interactions energy: -520.168 where: short stacking energy: -222.326 Base-Backbone interact. energy: -0.540 local terms energy: -238.999444 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -885.686590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.686590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.486590 (E_RNA) where: Base-Base interactions energy: -499.394 where: short stacking energy: -198.038 Base-Backbone interact. energy: 1.012 local terms energy: -236.104487 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -55.710 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -853.096218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.096218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.096218 (E_RNA) where: Base-Base interactions energy: -461.645 where: short stacking energy: -190.179 Base-Backbone interact. energy: -0.733 local terms energy: -246.718887 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -800.760257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.760257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.360257 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -172.621 Base-Backbone interact. energy: 3.947 local terms energy: -222.514376 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: -140.400 (S_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: 243 Temperature: 1.350000 Total energy: -763.899253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.899253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.699253 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -161.318 Base-Backbone interact. energy: 1.873 local terms energy: -208.129295 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1076.959435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.959435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.759435 (E_RNA) where: Base-Base interactions energy: -656.957 where: short stacking energy: -252.539 Base-Backbone interact. energy: 0.696 local terms energy: -287.497961 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -76.553 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1034.337456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.337456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.737456 (E_RNA) where: Base-Base interactions energy: -606.690 where: short stacking energy: -254.482 Base-Backbone interact. energy: -1.636 local terms energy: -278.411782 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -75.136 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1016.156855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.156855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.956855 (E_RNA) where: Base-Base interactions energy: -584.331 where: short stacking energy: -243.004 Base-Backbone interact. energy: 0.960 local terms energy: -281.585714 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -63.568 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -955.851664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.851664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.651664 (E_RNA) where: Base-Base interactions energy: -539.506 where: short stacking energy: -246.909 Base-Backbone interact. energy: 1.838 local terms energy: -266.983293 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -72.000 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -924.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.599378 (E_RNA) where: Base-Base interactions energy: -511.059 where: short stacking energy: -205.616 Base-Backbone interact. energy: 2.657 local terms energy: -267.197603 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -871.041499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.041499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.641499 (E_RNA) where: Base-Base interactions energy: -509.269 where: short stacking energy: -211.332 Base-Backbone interact. energy: -0.450 local terms energy: -229.921936 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -881.749373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.749373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.149373 (E_RNA) where: Base-Base interactions energy: -515.142 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.407 local terms energy: -218.599532 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -56.555 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -842.078691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.078691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.678691 (E_RNA) where: Base-Base interactions energy: -464.947 where: short stacking energy: -191.810 Base-Backbone interact. energy: 1.573 local terms energy: -229.305178 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -816.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.156934 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -184.780 Base-Backbone interact. energy: 1.235 local terms energy: -210.930029 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -55.680 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -781.288455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.288455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.088455 (E_RNA) where: Base-Base interactions energy: -419.042 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.416 local terms energy: -237.631068 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -55.607 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1085.089560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.089560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.089560 (E_RNA) where: Base-Base interactions energy: -662.150 where: short stacking energy: -267.902 Base-Backbone interact. energy: -0.697 local terms energy: -287.242708 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -54.967 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -73.454 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1054.911801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.911801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.711801 (E_RNA) where: Base-Base interactions energy: -610.214 where: short stacking energy: -247.301 Base-Backbone interact. energy: -0.010 local terms energy: -293.488018 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -56.996 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1021.409643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.409643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.209643 (E_RNA) where: Base-Base interactions energy: -594.554 where: short stacking energy: -259.363 Base-Backbone interact. energy: -0.204 local terms energy: -275.451786 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -73.969 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -952.574213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.574213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.174213 (E_RNA) where: Base-Base interactions energy: -533.518 where: short stacking energy: -229.811 Base-Backbone interact. energy: -0.154 local terms energy: -269.502293 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -935.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.648459 (E_RNA) where: Base-Base interactions energy: -538.484 where: short stacking energy: -231.604 Base-Backbone interact. energy: -1.007 local terms energy: -254.157208 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -61.582 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -944.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.310048 (E_RNA) where: Base-Base interactions energy: -563.677 where: short stacking energy: -216.927 Base-Backbone interact. energy: -1.366 local terms energy: -230.266719 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -51.572 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -64.425 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -862.071122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.071122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.271122 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -207.653 Base-Backbone interact. energy: -0.774 local terms energy: -233.231167 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -806.773064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.773064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.973064 (E_RNA) where: Base-Base interactions energy: -464.281 where: short stacking energy: -192.022 Base-Backbone interact. energy: 1.186 local terms energy: -197.877828 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -826.794456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.794456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.194456 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -188.326 Base-Backbone interact. energy: -1.315 local terms energy: -209.283457 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -827.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.760463 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -177.463 Base-Backbone interact. energy: -2.243 local terms energy: -223.619159 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1082.257106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.257106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.257106 (E_RNA) where: Base-Base interactions energy: -652.296 where: short stacking energy: -261.017 Base-Backbone interact. energy: 0.390 local terms energy: -295.350652 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1057.343792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.343792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.143792 (E_RNA) where: Base-Base interactions energy: -624.259 where: short stacking energy: -270.272 Base-Backbone interact. energy: -1.092 local terms energy: -280.792394 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -84.922 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1009.249672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.249672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.849672 (E_RNA) where: Base-Base interactions energy: -576.466 where: short stacking energy: -239.387 Base-Backbone interact. energy: -0.930 local terms energy: -282.453765 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -956.235536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.235536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.835536 (E_RNA) where: Base-Base interactions energy: -546.589 where: short stacking energy: -217.961 Base-Backbone interact. energy: -0.386 local terms energy: -259.860289 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -936.768139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.768139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.368139 (E_RNA) where: Base-Base interactions energy: -517.371 where: short stacking energy: -225.831 Base-Backbone interact. energy: 0.992 local terms energy: -270.988774 where: bonds (distance) C4'-P energy: -52.117 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -44.463 tors. eta vs tors. theta energy: -63.291 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -919.584074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.584074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.984074 (E_RNA) where: Base-Base interactions energy: -521.494 where: short stacking energy: -223.799 Base-Backbone interact. energy: 0.404 local terms energy: -250.894805 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -816.577053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.577053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.977053 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -175.903 Base-Backbone interact. energy: -1.461 local terms energy: -205.246886 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -40.195 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -799.749943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.749943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.749943 (E_RNA) where: Base-Base interactions energy: -448.812 where: short stacking energy: -191.557 Base-Backbone interact. energy: 1.454 local terms energy: -217.391417 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -830.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.058914 (E_RNA) where: Base-Base interactions energy: -470.548 where: short stacking energy: -187.842 Base-Backbone interact. energy: -0.571 local terms energy: -213.940513 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -814.799463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.799463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.399463 (E_RNA) where: Base-Base interactions energy: -452.045 where: short stacking energy: -184.185 Base-Backbone interact. energy: 1.722 local terms energy: -215.076490 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1084.213664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.213664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.413664 (E_RNA) where: Base-Base interactions energy: -656.996 where: short stacking energy: -270.696 Base-Backbone interact. energy: -0.743 local terms energy: -289.674376 where: bonds (distance) C4'-P energy: -56.104 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1048.272108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.272108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.072108 (E_RNA) where: Base-Base interactions energy: -615.722 where: short stacking energy: -240.345 Base-Backbone interact. energy: -1.061 local terms energy: -280.289529 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -52.309 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -72.859 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1014.590136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.590136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.190136 (E_RNA) where: Base-Base interactions energy: -587.582 where: short stacking energy: -243.566 Base-Backbone interact. energy: -0.653 local terms energy: -276.954814 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -60.874 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -70.120 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -976.932775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.932775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.532775 (E_RNA) where: Base-Base interactions energy: -552.560 where: short stacking energy: -229.356 Base-Backbone interact. energy: -0.881 local terms energy: -274.091467 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -59.815 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -960.284769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.284769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.084769 (E_RNA) where: Base-Base interactions energy: -555.211 where: short stacking energy: -217.867 Base-Backbone interact. energy: -1.629 local terms energy: -252.245270 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -927.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.138556 (E_RNA) where: Base-Base interactions energy: -512.103 where: short stacking energy: -233.275 Base-Backbone interact. energy: -0.927 local terms energy: -269.108402 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -803.202077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.802077 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -169.772 Base-Backbone interact. energy: 2.588 local terms energy: -214.747072 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -845.185027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.185027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.985027 (E_RNA) where: Base-Base interactions energy: -492.666 where: short stacking energy: -194.871 Base-Backbone interact. energy: 1.670 local terms energy: -211.989128 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: -142.200 (S_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: 247 Temperature: 1.300000 Total energy: -784.377111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.377111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.777111 (E_RNA) where: Base-Base interactions energy: -456.252 where: short stacking energy: -193.362 Base-Backbone interact. energy: -2.060 local terms energy: -196.465195 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -784.680854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.680854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.480854 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -175.553 Base-Backbone interact. energy: 4.839 local terms energy: -180.961200 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1067.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.214414 (E_RNA) where: Base-Base interactions energy: -629.632 where: short stacking energy: -258.552 Base-Backbone interact. energy: 1.097 local terms energy: -287.679634 where: bonds (distance) C4'-P energy: -56.029 bonds (distance) P-C4' energy: -55.202 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -78.980 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1056.754485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.754485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.954485 (E_RNA) where: Base-Base interactions energy: -647.263 where: short stacking energy: -248.631 Base-Backbone interact. energy: -1.267 local terms energy: -271.424592 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -997.342818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.342818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.942818 (E_RNA) where: Base-Base interactions energy: -575.147 where: short stacking energy: -234.485 Base-Backbone interact. energy: -0.996 local terms energy: -271.799734 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -966.446640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.446640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.046640 (E_RNA) where: Base-Base interactions energy: -572.933 where: short stacking energy: -235.387 Base-Backbone interact. energy: -1.344 local terms energy: -242.769058 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -52.552 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -68.699 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -951.482557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.482557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.882557 (E_RNA) where: Base-Base interactions energy: -544.555 where: short stacking energy: -216.813 Base-Backbone interact. energy: -1.094 local terms energy: -258.233748 where: bonds (distance) C4'-P energy: -53.782 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -62.552 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -940.836138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.836138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.036138 (E_RNA) where: Base-Base interactions energy: -549.106 where: short stacking energy: -226.433 Base-Backbone interact. energy: -0.174 local terms energy: -245.756833 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -57.786 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -867.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.822519 (E_RNA) where: Base-Base interactions energy: -484.514 where: short stacking energy: -193.461 Base-Backbone interact. energy: 0.061 local terms energy: -237.369177 where: bonds (distance) C4'-P energy: -57.619 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -792.619924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.619924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.619924 (E_RNA) where: Base-Base interactions energy: -449.989 where: short stacking energy: -181.228 Base-Backbone interact. energy: 2.591 local terms energy: -201.221537 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -826.996886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.996886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.596886 (E_RNA) where: Base-Base interactions energy: -450.393 where: short stacking energy: -185.946 Base-Backbone interact. energy: 0.824 local terms energy: -228.028068 where: bonds (distance) C4'-P energy: -53.946 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -38.017 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -756.948368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.948368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.548368 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.249 local terms energy: -181.420667 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: -140.400 (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: 249 Temperature: 0.900000 Total energy: -1053.228023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.228023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.628023 (E_RNA) where: Base-Base interactions energy: -628.312 where: short stacking energy: -266.748 Base-Backbone interact. energy: -0.757 local terms energy: -276.559179 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -81.312 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1055.598464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.598464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.798464 (E_RNA) where: Base-Base interactions energy: -648.089 where: short stacking energy: -268.767 Base-Backbone interact. energy: 0.424 local terms energy: -271.132839 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -982.516590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.516590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.116590 (E_RNA) where: Base-Base interactions energy: -571.314 where: short stacking energy: -231.858 Base-Backbone interact. energy: 0.005 local terms energy: -261.807958 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -987.722808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.722808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.322808 (E_RNA) where: Base-Base interactions energy: -580.976 where: short stacking energy: -240.308 Base-Backbone interact. energy: -1.611 local terms energy: -255.735836 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -74.568 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -914.080464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.080464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.880464 (E_RNA) where: Base-Base interactions energy: -537.824 where: short stacking energy: -227.116 Base-Backbone interact. energy: -0.740 local terms energy: -224.317126 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -60.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -949.324496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.324496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.724496 (E_RNA) where: Base-Base interactions energy: -545.781 where: short stacking energy: -243.613 Base-Backbone interact. energy: -1.315 local terms energy: -254.628360 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -845.813570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.813570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.613570 (E_RNA) where: Base-Base interactions energy: -493.929 where: short stacking energy: -204.214 Base-Backbone interact. energy: -1.091 local terms energy: -199.593442 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -859.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.740247 (E_RNA) where: Base-Base interactions energy: -490.295 where: short stacking energy: -199.270 Base-Backbone interact. energy: -0.028 local terms energy: -223.416608 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -57.404 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -784.422617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.422617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.822617 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -166.871 Base-Backbone interact. energy: -1.360 local terms energy: -190.816888 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -790.471022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.471022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.871022 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -169.764 Base-Backbone interact. energy: 2.565 local terms energy: -199.196608 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1057.861237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.861237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.061237 (E_RNA) where: Base-Base interactions energy: -632.523 where: short stacking energy: -254.993 Base-Backbone interact. energy: -1.644 local terms energy: -286.894655 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -61.083 flat angles C4'-P-C4' energy: -61.272 flat angles P-C4'-P energy: -42.380 tors. eta vs tors. theta energy: -74.442 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1031.951762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.951762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.351762 (E_RNA) where: Base-Base interactions energy: -612.358 where: short stacking energy: -252.809 Base-Backbone interact. energy: -1.558 local terms energy: -270.435566 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -74.422 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -989.826322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.826322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.626322 (E_RNA) where: Base-Base interactions energy: -569.151 where: short stacking energy: -242.791 Base-Backbone interact. energy: -1.683 local terms energy: -267.792301 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -976.879989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.879989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.479989 (E_RNA) where: Base-Base interactions energy: -569.022 where: short stacking energy: -225.183 Base-Backbone interact. energy: -0.591 local terms energy: -257.866272 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -914.131624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.131624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.531624 (E_RNA) where: Base-Base interactions energy: -521.889 where: short stacking energy: -216.309 Base-Backbone interact. energy: -0.841 local terms energy: -243.801906 where: bonds (distance) C4'-P energy: -51.254 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -59.755 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -932.036892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.036892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.036892 (E_RNA) where: Base-Base interactions energy: -526.382 where: short stacking energy: -208.335 Base-Backbone interact. energy: -0.888 local terms energy: -260.767047 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: -144.000 (S_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: 250 Temperature: 1.200000 Total energy: -892.760885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.760885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.960885 (E_RNA) where: Base-Base interactions energy: -512.438 where: short stacking energy: -222.106 Base-Backbone interact. energy: -1.393 local terms energy: -233.130291 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -826.235186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.235186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.835186 (E_RNA) where: Base-Base interactions energy: -459.869 where: short stacking energy: -190.346 Base-Backbone interact. energy: -0.545 local terms energy: -225.420631 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -783.752125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.752125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.152125 (E_RNA) where: Base-Base interactions energy: -436.211 where: short stacking energy: -179.586 Base-Backbone interact. energy: -1.235 local terms energy: -198.705702 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -787.435879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.435879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.835879 (E_RNA) where: Base-Base interactions energy: -449.810 where: short stacking energy: -173.168 Base-Backbone interact. energy: -0.090 local terms energy: -189.935629 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1078.920798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.920798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.120798 (E_RNA) where: Base-Base interactions energy: -646.269 where: short stacking energy: -256.237 Base-Backbone interact. energy: -2.225 local terms energy: -293.626344 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -44.679 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1027.674336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.674336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.274336 (E_RNA) where: Base-Base interactions energy: -581.698 where: short stacking energy: -258.211 Base-Backbone interact. energy: -0.531 local terms energy: -296.046139 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -75.801 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1016.676549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.676549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.276549 (E_RNA) where: Base-Base interactions energy: -606.432 where: short stacking energy: -244.094 Base-Backbone interact. energy: -0.889 local terms energy: -259.955842 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -46.780 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -73.833 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -956.667145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.667145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.467145 (E_RNA) where: Base-Base interactions energy: -532.170 where: short stacking energy: -243.453 Base-Backbone interact. energy: -0.394 local terms energy: -272.902977 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -71.771 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -955.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.167114 (E_RNA) where: Base-Base interactions energy: -544.411 where: short stacking energy: -224.448 Base-Backbone interact. energy: -0.892 local terms energy: -260.864046 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -62.409 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -908.736348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.736348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.136348 (E_RNA) where: Base-Base interactions energy: -539.897 where: short stacking energy: -221.316 Base-Backbone interact. energy: -1.795 local terms energy: -219.444043 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -56.215 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -917.174866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.174866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.974866 (E_RNA) where: Base-Base interactions energy: -513.425 where: short stacking energy: -210.085 Base-Backbone interact. energy: -1.336 local terms energy: -251.213890 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -66.192 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -831.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.539834 (E_RNA) where: Base-Base interactions energy: -462.314 where: short stacking energy: -169.722 Base-Backbone interact. energy: 0.373 local terms energy: -221.599457 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -40.476 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -764.675083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.675083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.275083 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.103 local terms energy: -194.656370 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -710.247717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.247717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247717 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.760 local terms energy: -204.279941 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1084.593110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.593110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.793110 (E_RNA) where: Base-Base interactions energy: -662.778 where: short stacking energy: -273.931 Base-Backbone interact. energy: -1.530 local terms energy: -283.484840 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -56.411 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1018.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.599836 (E_RNA) where: Base-Base interactions energy: -579.344 where: short stacking energy: -258.385 Base-Backbone interact. energy: -0.564 local terms energy: -287.691821 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1008.879228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.479228 (E_RNA) where: Base-Base interactions energy: -602.413 where: short stacking energy: -250.449 Base-Backbone interact. energy: 0.990 local terms energy: -258.056309 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -941.149844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.149844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.749844 (E_RNA) where: Base-Base interactions energy: -532.569 where: short stacking energy: -234.675 Base-Backbone interact. energy: -1.377 local terms energy: -257.803474 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -69.493 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -961.935446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.935446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.535446 (E_RNA) where: Base-Base interactions energy: -547.881 where: short stacking energy: -236.014 Base-Backbone interact. energy: -1.981 local terms energy: -262.672894 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -56.816 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -913.875576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.875576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.075576 (E_RNA) where: Base-Base interactions energy: -540.511 where: short stacking energy: -219.973 Base-Backbone interact. energy: -0.610 local terms energy: -226.954842 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -903.854409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.854409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.654409 (E_RNA) where: Base-Base interactions energy: -515.496 where: short stacking energy: -215.399 Base-Backbone interact. energy: -0.647 local terms energy: -236.511353 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -831.907166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.907166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.507166 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -179.312 Base-Backbone interact. energy: -0.402 local terms energy: -223.892515 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -702.234810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.234810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.834810 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -164.151 Base-Backbone interact. energy: 0.001 local terms energy: -175.146986 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -703.317418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117418 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.593 local terms energy: -177.433083 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1083.033448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.033448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.233448 (E_RNA) where: Base-Base interactions energy: -663.729 where: short stacking energy: -268.785 Base-Backbone interact. energy: -0.919 local terms energy: -281.585007 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1034.870497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.870497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.470497 (E_RNA) where: Base-Base interactions energy: -595.429 where: short stacking energy: -260.775 Base-Backbone interact. energy: -0.626 local terms energy: -289.414993 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -57.030 flat angles P-C4'-P energy: -44.381 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -973.139136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.139136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.939136 (E_RNA) where: Base-Base interactions energy: -547.136 where: short stacking energy: -228.980 Base-Backbone interact. energy: 0.276 local terms energy: -275.079783 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -68.155 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -995.788639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.788639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.988639 (E_RNA) where: Base-Base interactions energy: -576.643 where: short stacking energy: -255.140 Base-Backbone interact. energy: -1.321 local terms energy: -272.024449 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -926.554389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.554389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.154389 (E_RNA) where: Base-Base interactions energy: -522.871 where: short stacking energy: -220.293 Base-Backbone interact. energy: 0.541 local terms energy: -263.824270 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -63.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -917.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.331407 (E_RNA) where: Base-Base interactions energy: -515.156 where: short stacking energy: -210.970 Base-Backbone interact. energy: -1.011 local terms energy: -252.164557 where: bonds (distance) C4'-P energy: -48.750 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -908.687169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.687169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.887169 (E_RNA) where: Base-Base interactions energy: -540.553 where: short stacking energy: -222.264 Base-Backbone interact. energy: 3.245 local terms energy: -225.579312 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -838.645446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.645446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245446 (E_RNA) where: Base-Base interactions energy: -457.963 where: short stacking energy: -194.542 Base-Backbone interact. energy: -1.133 local terms energy: -230.150217 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -795.395178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.395178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.795178 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -172.257 Base-Backbone interact. energy: -1.890 local terms energy: -213.846929 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -694.246578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.246578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.646578 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -137.365 Base-Backbone interact. energy: -0.450 local terms energy: -202.477012 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -49.261 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1092.505044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.505044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.505044 (E_RNA) where: Base-Base interactions energy: -659.201 where: short stacking energy: -250.805 Base-Backbone interact. energy: -0.981 local terms energy: -297.323420 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -61.296 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1050.554864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.554864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.354864 (E_RNA) where: Base-Base interactions energy: -603.202 where: short stacking energy: -274.815 Base-Backbone interact. energy: -1.081 local terms energy: -295.072089 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -55.521 flat angles C4'-P-C4' energy: -60.830 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1012.223793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.223793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.023793 (E_RNA) where: Base-Base interactions energy: -600.959 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.162 local terms energy: -259.902601 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -977.034930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.034930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.434930 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -259.326 Base-Backbone interact. energy: -1.633 local terms energy: -269.440220 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -77.734 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -938.980511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.980511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.780511 (E_RNA) where: Base-Base interactions energy: -528.574 where: short stacking energy: -232.224 Base-Backbone interact. energy: -1.603 local terms energy: -257.603527 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -933.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.458591 (E_RNA) where: Base-Base interactions energy: -543.479 where: short stacking energy: -222.672 Base-Backbone interact. energy: -0.439 local terms energy: -238.540406 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -894.306502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.306502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.306502 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -207.347 Base-Backbone interact. energy: -1.094 local terms energy: -240.472810 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: -144.000 (S_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: 254 Temperature: 1.250000 Total energy: -840.096111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.096111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.696111 (E_RNA) where: Base-Base interactions energy: -471.143 where: short stacking energy: -198.904 Base-Backbone interact. energy: -1.613 local terms energy: -217.940406 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -831.105306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.105306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.705306 (E_RNA) where: Base-Base interactions energy: -469.764 where: short stacking energy: -178.752 Base-Backbone interact. energy: 3.426 local terms energy: -215.366964 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -714.209769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.809769 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -147.118 Base-Backbone interact. energy: -1.871 local terms energy: -195.462362 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1074.907716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.907716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.307716 (E_RNA) where: Base-Base interactions energy: -646.422 where: short stacking energy: -253.678 Base-Backbone interact. energy: -0.227 local terms energy: -289.658469 where: bonds (distance) C4'-P energy: -56.661 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -40.647 tors. eta vs tors. theta energy: -74.237 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1037.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.894186 (E_RNA) where: Base-Base interactions energy: -595.057 where: short stacking energy: -274.709 Base-Backbone interact. energy: -0.343 local terms energy: -292.494092 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -86.625 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1001.123578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.123578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.923578 (E_RNA) where: Base-Base interactions energy: -567.364 where: short stacking energy: -238.244 Base-Backbone interact. energy: -1.582 local terms energy: -280.978108 where: bonds (distance) C4'-P energy: -59.481 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -980.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.603767 (E_RNA) where: Base-Base interactions energy: -556.449 where: short stacking energy: -223.503 Base-Backbone interact. energy: -0.766 local terms energy: -272.389065 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -65.757 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -925.783245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.783245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383245 (E_RNA) where: Base-Base interactions energy: -517.251 where: short stacking energy: -209.691 Base-Backbone interact. energy: -0.766 local terms energy: -258.366365 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -45.165 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -944.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.864727 (E_RNA) where: Base-Base interactions energy: -554.552 where: short stacking energy: -223.779 Base-Backbone interact. energy: 1.071 local terms energy: -241.382897 where: bonds (distance) C4'-P energy: -45.270 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -913.196302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.196302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.396302 (E_RNA) where: Base-Base interactions energy: -519.564 where: short stacking energy: -221.742 Base-Backbone interact. energy: -0.157 local terms energy: -247.674889 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -820.949637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.949637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.349637 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -182.986 Base-Backbone interact. energy: -2.086 local terms energy: -229.368063 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -56.910 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -819.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.498976 (E_RNA) where: Base-Base interactions energy: -462.317 where: short stacking energy: -170.646 Base-Backbone interact. energy: -1.321 local terms energy: -207.861732 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -732.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422239 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.205 local terms energy: -211.696074 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1077.680155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.680155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.880155 (E_RNA) where: Base-Base interactions energy: -648.398 where: short stacking energy: -265.698 Base-Backbone interact. energy: -1.443 local terms energy: -291.039352 where: bonds (distance) C4'-P energy: -54.049 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -77.950 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1023.457912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.457912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.057912 (E_RNA) where: Base-Base interactions energy: -590.232 where: short stacking energy: -250.796 Base-Backbone interact. energy: -1.616 local terms energy: -282.210197 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1002.420703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.420703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.220703 (E_RNA) where: Base-Base interactions energy: -569.722 where: short stacking energy: -245.906 Base-Backbone interact. energy: -1.547 local terms energy: -279.951797 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -975.625511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.625511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.425511 (E_RNA) where: Base-Base interactions energy: -561.847 where: short stacking energy: -246.450 Base-Backbone interact. energy: -0.388 local terms energy: -262.190676 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -67.968 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -946.200251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.200251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.800251 (E_RNA) where: Base-Base interactions energy: -551.977 where: short stacking energy: -225.806 Base-Backbone interact. energy: -0.132 local terms energy: -253.691068 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -923.659935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.659935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.259935 (E_RNA) where: Base-Base interactions energy: -531.908 where: short stacking energy: -211.483 Base-Backbone interact. energy: 1.472 local terms energy: -243.824332 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -861.633863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.633863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.433863 (E_RNA) where: Base-Base interactions energy: -476.010 where: short stacking energy: -192.998 Base-Backbone interact. energy: -1.146 local terms energy: -233.278493 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -882.371134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.371134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.171134 (E_RNA) where: Base-Base interactions energy: -516.217 where: short stacking energy: -216.734 Base-Backbone interact. energy: -0.158 local terms energy: -223.795670 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: -142.200 (S_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: 256 Temperature: 1.300000 Total energy: -814.072620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.072620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.672620 (E_RNA) where: Base-Base interactions energy: -462.608 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.406 local terms energy: -201.658684 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -749.886364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.886364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286364 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -160.351 Base-Backbone interact. energy: 0.102 local terms energy: -202.262617 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1065.304778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.304778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.504778 (E_RNA) where: Base-Base interactions energy: -650.960 where: short stacking energy: -252.357 Base-Backbone interact. energy: -0.946 local terms energy: -276.598540 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1032.735057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.735057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.335057 (E_RNA) where: Base-Base interactions energy: -605.412 where: short stacking energy: -261.947 Base-Backbone interact. energy: -1.284 local terms energy: -276.639810 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -75.416 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -993.920133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.920133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.720133 (E_RNA) where: Base-Base interactions energy: -546.104 where: short stacking energy: -254.398 Base-Backbone interact. energy: 0.366 local terms energy: -296.982382 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -63.532 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1001.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.903549 (E_RNA) where: Base-Base interactions energy: -586.317 where: short stacking energy: -231.379 Base-Backbone interact. energy: -1.233 local terms energy: -266.353385 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -959.782068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.782068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.182068 (E_RNA) where: Base-Base interactions energy: -549.854 where: short stacking energy: -246.062 Base-Backbone interact. energy: -0.355 local terms energy: -261.972585 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -59.892 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -922.212090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.212090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.612090 (E_RNA) where: Base-Base interactions energy: -519.248 where: short stacking energy: -213.763 Base-Backbone interact. energy: 2.522 local terms energy: -257.886198 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -876.645488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.245488 (E_RNA) where: Base-Base interactions energy: -521.467 where: short stacking energy: -212.384 Base-Backbone interact. energy: 2.058 local terms energy: -207.837072 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -57.357 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -859.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.866312 (E_RNA) where: Base-Base interactions energy: -484.643 where: short stacking energy: -188.578 Base-Backbone interact. energy: -1.140 local terms energy: -224.083186 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -839.181234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.181234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.781234 (E_RNA) where: Base-Base interactions energy: -467.861 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.415 local terms energy: -220.505109 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -750.882220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.882220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.282220 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -166.095 Base-Backbone interact. energy: -1.649 local terms energy: -192.358383 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1071.452332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.452332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.252332 (E_RNA) where: Base-Base interactions energy: -626.346 where: short stacking energy: -270.933 Base-Backbone interact. energy: -0.464 local terms energy: -293.442398 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -62.426 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -37.958 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1049.749885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.749885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.949885 (E_RNA) where: Base-Base interactions energy: -644.570 where: short stacking energy: -263.149 Base-Backbone interact. energy: -1.221 local terms energy: -267.158791 where: bonds (distance) C4'-P energy: -57.392 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1002.595218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.595218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.195218 (E_RNA) where: Base-Base interactions energy: -578.932 where: short stacking energy: -251.056 Base-Backbone interact. energy: -0.696 local terms energy: -273.567170 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -960.720035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.720035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.320035 (E_RNA) where: Base-Base interactions energy: -562.473 where: short stacking energy: -242.098 Base-Backbone interact. energy: -1.501 local terms energy: -247.345219 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -936.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.270634 (E_RNA) where: Base-Base interactions energy: -531.477 where: short stacking energy: -210.435 Base-Backbone interact. energy: 1.349 local terms energy: -255.142824 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -936.411167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.411167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.211167 (E_RNA) where: Base-Base interactions energy: -546.714 where: short stacking energy: -213.674 Base-Backbone interact. energy: -0.187 local terms energy: -238.310471 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -887.631370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.631370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.431370 (E_RNA) where: Base-Base interactions energy: -528.291 where: short stacking energy: -200.837 Base-Backbone interact. energy: 0.462 local terms energy: -208.602082 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -848.485106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.485106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.885106 (E_RNA) where: Base-Base interactions energy: -501.511 where: short stacking energy: -192.149 Base-Backbone interact. energy: 4.657 local terms energy: -204.031020 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -821.554657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.554657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.954657 (E_RNA) where: Base-Base interactions energy: -491.595 where: short stacking energy: -203.120 Base-Backbone interact. energy: 0.334 local terms energy: -182.693502 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -729.541835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.541835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941835 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -156.483 Base-Backbone interact. energy: -1.188 local terms energy: -192.718314 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1064.234352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.234352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.634352 (E_RNA) where: Base-Base interactions energy: -610.895 where: short stacking energy: -255.808 Base-Backbone interact. energy: -1.653 local terms energy: -304.086364 where: bonds (distance) C4'-P energy: -59.764 bonds (distance) P-C4' energy: -59.024 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1018.711528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.711528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.111528 (E_RNA) where: Base-Base interactions energy: -603.458 where: short stacking energy: -256.439 Base-Backbone interact. energy: 0.901 local terms energy: -268.554342 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -54.800 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -78.091 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1035.563652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.563652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.163652 (E_RNA) where: Base-Base interactions energy: -631.058 where: short stacking energy: -248.037 Base-Backbone interact. energy: -0.087 local terms energy: -273.018155 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -965.032381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.032381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.632381 (E_RNA) where: Base-Base interactions energy: -546.672 where: short stacking energy: -239.247 Base-Backbone interact. energy: 0.264 local terms energy: -269.224415 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -942.112204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.112204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.312204 (E_RNA) where: Base-Base interactions energy: -537.361 where: short stacking energy: -220.912 Base-Backbone interact. energy: 5.195 local terms energy: -264.146237 where: bonds (distance) C4'-P energy: -55.870 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -57.655 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -918.268301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.268301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.668301 (E_RNA) where: Base-Base interactions energy: -529.439 where: short stacking energy: -213.837 Base-Backbone interact. energy: -3.203 local terms energy: -238.026412 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -58.372 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -901.872751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.872751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.272751 (E_RNA) where: Base-Base interactions energy: -526.898 where: short stacking energy: -203.395 Base-Backbone interact. energy: -1.071 local terms energy: -226.303857 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -54.695 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -883.063236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.863236 (E_RNA) where: Base-Base interactions energy: -510.063 where: short stacking energy: -212.058 Base-Backbone interact. energy: 0.409 local terms energy: -231.209088 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -61.211 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -832.156157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.156157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.756157 (E_RNA) where: Base-Base interactions energy: -471.079 where: short stacking energy: -191.204 Base-Backbone interact. energy: -0.905 local terms energy: -210.772404 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -780.500166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.500166 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -183.432 Base-Backbone interact. energy: -1.281 local terms energy: -207.405872 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1045.570922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.570922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.170922 (E_RNA) where: Base-Base interactions energy: -597.834 where: short stacking energy: -259.363 Base-Backbone interact. energy: -0.857 local terms energy: -297.480320 where: bonds (distance) C4'-P energy: -54.253 bonds (distance) P-C4' energy: -56.063 flat angles C4'-P-C4' energy: -67.568 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1018.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.838649 (E_RNA) where: Base-Base interactions energy: -592.691 where: short stacking energy: -244.635 Base-Backbone interact. energy: -1.298 local terms energy: -274.849624 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -59.205 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1056.858104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.858104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.658104 (E_RNA) where: Base-Base interactions energy: -650.958 where: short stacking energy: -258.184 Base-Backbone interact. energy: -1.853 local terms energy: -270.847025 where: bonds (distance) C4'-P energy: -56.293 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -56.512 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -947.886692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.886692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.686692 (E_RNA) where: Base-Base interactions energy: -544.369 where: short stacking energy: -243.998 Base-Backbone interact. energy: -0.189 local terms energy: -252.128564 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -950.293673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.293673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.093673 (E_RNA) where: Base-Base interactions energy: -538.886 where: short stacking energy: -228.166 Base-Backbone interact. energy: -1.213 local terms energy: -258.994184 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -60.877 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -953.559496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.559496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.159496 (E_RNA) where: Base-Base interactions energy: -567.420 where: short stacking energy: -219.699 Base-Backbone interact. energy: 0.824 local terms energy: -237.563705 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -901.452217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.452217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.052217 (E_RNA) where: Base-Base interactions energy: -529.453 where: short stacking energy: -197.855 Base-Backbone interact. energy: -1.432 local terms energy: -221.167336 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -820.721912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.721912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.321912 (E_RNA) where: Base-Base interactions energy: -479.768 where: short stacking energy: -202.707 Base-Backbone interact. energy: -1.920 local terms energy: -198.633931 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -52.940 Dist. restrs. and SS energy: -140.400 (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: 260 Temperature: 1.300000 Total energy: -772.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.937224 (E_RNA) where: Base-Base interactions energy: -448.709 where: short stacking energy: -163.475 Base-Backbone interact. energy: 0.206 local terms energy: -192.433904 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -797.043066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.043066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.643066 (E_RNA) where: Base-Base interactions energy: -457.668 where: short stacking energy: -175.779 Base-Backbone interact. energy: 0.737 local terms energy: -199.712433 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -140.400 (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: 261 Temperature: 0.900000 Total energy: -1049.422129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.422129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.222129 (E_RNA) where: Base-Base interactions energy: -611.712 where: short stacking energy: -259.533 Base-Backbone interact. energy: -1.000 local terms energy: -285.510541 where: bonds (distance) C4'-P energy: -53.812 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -38.424 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1052.176773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.176773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.376773 (E_RNA) where: Base-Base interactions energy: -635.210 where: short stacking energy: -249.468 Base-Backbone interact. energy: 0.239 local terms energy: -280.405837 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -61.888 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -72.375 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1012.962379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.962379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.562379 (E_RNA) where: Base-Base interactions energy: -597.567 where: short stacking energy: -254.999 Base-Backbone interact. energy: 0.154 local terms energy: -266.148754 where: bonds (distance) C4'-P energy: -55.839 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -40.769 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -961.041306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.041306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.441306 (E_RNA) where: Base-Base interactions energy: -560.273 where: short stacking energy: -235.669 Base-Backbone interact. energy: 0.616 local terms energy: -253.784705 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -918.062652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.062652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.662652 (E_RNA) where: Base-Base interactions energy: -519.262 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.483 local terms energy: -248.918143 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -915.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.582397 (E_RNA) where: Base-Base interactions energy: -544.692 where: short stacking energy: -198.837 Base-Backbone interact. energy: 0.137 local terms energy: -222.027013 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -925.046064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.046064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.846064 (E_RNA) where: Base-Base interactions energy: -533.323 where: short stacking energy: -231.121 Base-Backbone interact. energy: -1.238 local terms energy: -248.285038 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -47.146 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -795.712213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.712213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.712213 (E_RNA) where: Base-Base interactions energy: -452.906 where: short stacking energy: -180.222 Base-Backbone interact. energy: 1.135 local terms energy: -208.940581 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -801.591349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.591349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.991349 (E_RNA) where: Base-Base interactions energy: -449.862 where: short stacking energy: -182.926 Base-Backbone interact. energy: 2.935 local terms energy: -207.064542 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -767.624787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.624787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.824787 (E_RNA) where: Base-Base interactions energy: -423.389 where: short stacking energy: -160.791 Base-Backbone interact. energy: 0.290 local terms energy: -198.726255 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1066.351040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.351040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.751040 (E_RNA) where: Base-Base interactions energy: -643.283 where: short stacking energy: -267.546 Base-Backbone interact. energy: 1.003 local terms energy: -276.471369 where: bonds (distance) C4'-P energy: -56.063 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1051.251239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.251239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.251239 (E_RNA) where: Base-Base interactions energy: -641.408 where: short stacking energy: -251.183 Base-Backbone interact. energy: 1.332 local terms energy: -276.175276 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -61.342 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -989.791483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.791483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.391483 (E_RNA) where: Base-Base interactions energy: -574.879 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.274 local terms energy: -265.238223 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -992.921017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.921017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.521017 (E_RNA) where: Base-Base interactions energy: -584.412 where: short stacking energy: -244.393 Base-Backbone interact. energy: -0.584 local terms energy: -258.524764 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -955.729464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.729464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.329464 (E_RNA) where: Base-Base interactions energy: -543.653 where: short stacking energy: -223.248 Base-Backbone interact. energy: -1.028 local terms energy: -261.647552 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -905.938112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.938112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.538112 (E_RNA) where: Base-Base interactions energy: -531.958 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.285 local terms energy: -223.294974 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -922.261632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.261632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.461632 (E_RNA) where: Base-Base interactions energy: -541.827 where: short stacking energy: -219.720 Base-Backbone interact. energy: -1.251 local terms energy: -233.383036 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -801.765990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.765990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.765990 (E_RNA) where: Base-Base interactions energy: -459.491 where: short stacking energy: -184.806 Base-Backbone interact. energy: 2.099 local terms energy: -209.373101 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -810.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.634249 (E_RNA) where: Base-Base interactions energy: -456.669 where: short stacking energy: -179.944 Base-Backbone interact. energy: 0.421 local terms energy: -212.386221 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -55.127 flat angles P-C4'-P energy: -32.775 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -790.242379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.242379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.042379 (E_RNA) where: Base-Base interactions energy: -444.736 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.375 local terms energy: -193.931478 where: bonds (distance) C4'-P energy: -32.620 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1059.388642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.388642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.188642 (E_RNA) where: Base-Base interactions energy: -612.184 where: short stacking energy: -270.488 Base-Backbone interact. energy: -0.893 local terms energy: -295.111993 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -85.647 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1052.757016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.757016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.757016 (E_RNA) where: Base-Base interactions energy: -641.963 where: short stacking energy: -253.424 Base-Backbone interact. energy: 1.465 local terms energy: -277.259328 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -77.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -978.017085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.017085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.617085 (E_RNA) where: Base-Base interactions energy: -544.720 where: short stacking energy: -227.342 Base-Backbone interact. energy: -0.893 local terms energy: -283.003503 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -61.809 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -966.573715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.573715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.173715 (E_RNA) where: Base-Base interactions energy: -568.099 where: short stacking energy: -256.720 Base-Backbone interact. energy: -0.363 local terms energy: -248.712404 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -949.254820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.254820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.654820 (E_RNA) where: Base-Base interactions energy: -550.467 where: short stacking energy: -230.569 Base-Backbone interact. energy: -1.461 local terms energy: -249.727084 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -56.280 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -71.951 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -903.254692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.254692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.054692 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -218.815 Base-Backbone interact. energy: -0.599 local terms energy: -247.253506 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -882.128589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.128589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.928589 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -192.234 Base-Backbone interact. energy: -1.183 local terms energy: -244.350363 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -788.378812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.378812 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -182.066 Base-Backbone interact. energy: -1.290 local terms energy: -213.221463 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -809.661525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.661525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.461525 (E_RNA) where: Base-Base interactions energy: -455.686 where: short stacking energy: -185.438 Base-Backbone interact. energy: -0.365 local terms energy: -202.409768 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -51.682 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -762.358124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.358124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.158124 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -161.526 Base-Backbone interact. energy: -1.517 local terms energy: -202.971720 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: -142.200 (S_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: 264 Temperature: 0.900000 Total energy: -1091.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.296289 (E_RNA) where: Base-Base interactions energy: -665.529 where: short stacking energy: -258.040 Base-Backbone interact. energy: -2.059 local terms energy: -286.707601 where: bonds (distance) C4'-P energy: -53.948 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1048.572949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.572949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.172949 (E_RNA) where: Base-Base interactions energy: -614.403 where: short stacking energy: -253.317 Base-Backbone interact. energy: 1.504 local terms energy: -286.274090 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -983.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.369500 (E_RNA) where: Base-Base interactions energy: -570.616 where: short stacking energy: -241.597 Base-Backbone interact. energy: -1.246 local terms energy: -260.506850 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -982.036053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.036053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836053 (E_RNA) where: Base-Base interactions energy: -558.687 where: short stacking energy: -234.038 Base-Backbone interact. energy: -1.510 local terms energy: -270.639654 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -958.683238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.683238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.083238 (E_RNA) where: Base-Base interactions energy: -558.400 where: short stacking energy: -230.555 Base-Backbone interact. energy: 0.597 local terms energy: -253.280918 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -872.051844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.051844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.651844 (E_RNA) where: Base-Base interactions energy: -497.203 where: short stacking energy: -199.491 Base-Backbone interact. energy: -0.261 local terms energy: -225.188047 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -840.524492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.524492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.324492 (E_RNA) where: Base-Base interactions energy: -475.961 where: short stacking energy: -202.765 Base-Backbone interact. energy: -1.979 local terms energy: -229.384053 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -847.216426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.216426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.816426 (E_RNA) where: Base-Base interactions energy: -479.154 where: short stacking energy: -191.734 Base-Backbone interact. energy: -0.167 local terms energy: -218.495509 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -796.026073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.026073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.626073 (E_RNA) where: Base-Base interactions energy: -456.072 where: short stacking energy: -181.952 Base-Backbone interact. energy: 4.234 local terms energy: -203.788041 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: -140.400 (S_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: 264 Temperature: 1.350000 Total energy: -792.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.701181 (E_RNA) where: Base-Base interactions energy: -459.938 where: short stacking energy: -181.450 Base-Backbone interact. energy: 0.589 local terms energy: -185.351945 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1075.703402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.703402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.703402 (E_RNA) where: Base-Base interactions energy: -646.715 where: short stacking energy: -262.999 Base-Backbone interact. energy: -2.274 local terms energy: -291.714505 where: bonds (distance) C4'-P energy: -58.823 bonds (distance) P-C4' energy: -57.288 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1066.478690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.478690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.078690 (E_RNA) where: Base-Base interactions energy: -628.990 where: short stacking energy: -270.616 Base-Backbone interact. energy: -1.238 local terms energy: -286.851099 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -83.071 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1010.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.297653 (E_RNA) where: Base-Base interactions energy: -592.182 where: short stacking energy: -250.197 Base-Backbone interact. energy: -0.078 local terms energy: -271.036892 where: bonds (distance) C4'-P energy: -53.732 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -55.005 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -968.808942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.808942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.408942 (E_RNA) where: Base-Base interactions energy: -558.729 where: short stacking energy: -237.676 Base-Backbone interact. energy: -0.736 local terms energy: -259.943536 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -973.993492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.993492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.393492 (E_RNA) where: Base-Base interactions energy: -583.377 where: short stacking energy: -248.020 Base-Backbone interact. energy: 2.148 local terms energy: -245.164169 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -46.788 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -866.667850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.667850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.867850 (E_RNA) where: Base-Base interactions energy: -488.415 where: short stacking energy: -185.774 Base-Backbone interact. energy: -0.686 local terms energy: -231.767156 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -836.881917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.881917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.681917 (E_RNA) where: Base-Base interactions energy: -474.850 where: short stacking energy: -197.747 Base-Backbone interact. energy: -0.753 local terms energy: -228.078656 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -54.435 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -870.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.461480 (E_RNA) where: Base-Base interactions energy: -492.830 where: short stacking energy: -193.900 Base-Backbone interact. energy: -0.287 local terms energy: -231.344916 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -832.192240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.192240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.392240 (E_RNA) where: Base-Base interactions energy: -475.562 where: short stacking energy: -193.016 Base-Backbone interact. energy: -0.836 local terms energy: -209.994329 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -52.975 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -752.878852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.878852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078852 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -173.552 Base-Backbone interact. energy: 0.321 local terms energy: -196.171952 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1071.013283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.013283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.213283 (E_RNA) where: Base-Base interactions energy: -656.247 where: short stacking energy: -280.802 Base-Backbone interact. energy: 0.059 local terms energy: -278.024692 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -76.518 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1027.436201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.436201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.036201 (E_RNA) where: Base-Base interactions energy: -602.772 where: short stacking energy: -244.878 Base-Backbone interact. energy: -2.273 local terms energy: -272.991107 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -988.543046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.543046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.143046 (E_RNA) where: Base-Base interactions energy: -575.353 where: short stacking energy: -255.041 Base-Backbone interact. energy: -1.023 local terms energy: -262.767361 where: bonds (distance) C4'-P energy: -59.355 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -973.737220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.737220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.337220 (E_RNA) where: Base-Base interactions energy: -578.211 where: short stacking energy: -231.234 Base-Backbone interact. energy: -0.650 local terms energy: -245.475644 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -949.709043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.709043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.709043 (E_RNA) where: Base-Base interactions energy: -551.868 where: short stacking energy: -222.832 Base-Backbone interact. energy: -0.692 local terms energy: -253.149084 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -877.474344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.474344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.674344 (E_RNA) where: Base-Base interactions energy: -497.271 where: short stacking energy: -205.800 Base-Backbone interact. energy: -0.931 local terms energy: -233.472654 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -865.810464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.810464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.610464 (E_RNA) where: Base-Base interactions energy: -493.321 where: short stacking energy: -204.716 Base-Backbone interact. energy: -0.328 local terms energy: -220.961402 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -54.608 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -817.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.475867 (E_RNA) where: Base-Base interactions energy: -468.992 where: short stacking energy: -188.020 Base-Backbone interact. energy: 0.648 local terms energy: -214.132441 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -799.576556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.576556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.976556 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -173.895 Base-Backbone interact. energy: 0.427 local terms energy: -209.582655 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -815.809595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.809595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.409595 (E_RNA) where: Base-Base interactions energy: -459.384 where: short stacking energy: -184.081 Base-Backbone interact. energy: -1.298 local terms energy: -205.728267 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1065.446594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.646594 (E_RNA) where: Base-Base interactions energy: -644.274 where: short stacking energy: -264.943 Base-Backbone interact. energy: -1.939 local terms energy: -282.433068 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -53.578 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1008.368431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.368431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.168431 (E_RNA) where: Base-Base interactions energy: -603.379 where: short stacking energy: -249.318 Base-Backbone interact. energy: -1.558 local terms energy: -252.232144 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1013.021654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.021654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.621654 (E_RNA) where: Base-Base interactions energy: -588.730 where: short stacking energy: -226.898 Base-Backbone interact. energy: -1.000 local terms energy: -273.892042 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -54.565 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -67.141 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -974.508276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.508276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.908276 (E_RNA) where: Base-Base interactions energy: -579.516 where: short stacking energy: -234.724 Base-Backbone interact. energy: 0.380 local terms energy: -247.772302 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -933.172047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.172047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.372047 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -212.780 Base-Backbone interact. energy: -0.558 local terms energy: -260.643804 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -905.039617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.039617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.639617 (E_RNA) where: Base-Base interactions energy: -499.493 where: short stacking energy: -195.938 Base-Backbone interact. energy: -0.440 local terms energy: -255.706688 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -40.229 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -863.565064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.565064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.765064 (E_RNA) where: Base-Base interactions energy: -483.347 where: short stacking energy: -204.017 Base-Backbone interact. energy: -1.537 local terms energy: -232.881365 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -829.726656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.726656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.326656 (E_RNA) where: Base-Base interactions energy: -448.861 where: short stacking energy: -170.943 Base-Backbone interact. energy: -0.712 local terms energy: -230.753249 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -784.988039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.988039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.988039 (E_RNA) where: Base-Base interactions energy: -440.314 where: short stacking energy: -194.222 Base-Backbone interact. energy: -1.200 local terms energy: -208.474818 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -796.461500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.461500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.661500 (E_RNA) where: Base-Base interactions energy: -466.462 where: short stacking energy: -190.530 Base-Backbone interact. energy: -0.439 local terms energy: -183.760646 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1075.764703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.764703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.564703 (E_RNA) where: Base-Base interactions energy: -668.621 where: short stacking energy: -271.013 Base-Backbone interact. energy: -1.374 local terms energy: -272.569882 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1025.913508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.913508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.513508 (E_RNA) where: Base-Base interactions energy: -584.888 where: short stacking energy: -253.497 Base-Backbone interact. energy: -0.052 local terms energy: -291.573694 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -66.045 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -995.198868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.198868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.798868 (E_RNA) where: Base-Base interactions energy: -578.448 where: short stacking energy: -230.093 Base-Backbone interact. energy: -0.556 local terms energy: -266.795234 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -59.293 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1011.932359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.932359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.532359 (E_RNA) where: Base-Base interactions energy: -599.565 where: short stacking energy: -253.221 Base-Backbone interact. energy: -0.246 local terms energy: -262.720758 where: bonds (distance) C4'-P energy: -51.801 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -944.159180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.159180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.559180 (E_RNA) where: Base-Base interactions energy: -557.571 where: short stacking energy: -218.732 Base-Backbone interact. energy: -0.858 local terms energy: -238.130316 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -894.305872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.305872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.105872 (E_RNA) where: Base-Base interactions energy: -509.443 where: short stacking energy: -203.397 Base-Backbone interact. energy: 0.866 local terms energy: -243.528689 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: -142.200 (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: 268 Temperature: 1.200000 Total energy: -860.714265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.714265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914265 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -201.041 Base-Backbone interact. energy: 0.190 local terms energy: -224.950096 where: bonds (distance) C4'-P energy: -43.452 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -852.138588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.138588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.538588 (E_RNA) where: Base-Base interactions energy: -483.143 where: short stacking energy: -197.154 Base-Backbone interact. energy: -2.483 local terms energy: -218.911912 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -825.820723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.820723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.820723 (E_RNA) where: Base-Base interactions energy: -480.154 where: short stacking energy: -191.674 Base-Backbone interact. energy: -1.231 local terms energy: -209.434887 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -818.811737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.811737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.811737 (E_RNA) where: Base-Base interactions energy: -469.037 where: short stacking energy: -197.174 Base-Backbone interact. energy: 3.987 local terms energy: -209.761868 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: -144.000 (S_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: 269 Temperature: 0.900000 Total energy: -1092.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.102202 (E_RNA) where: Base-Base interactions energy: -656.693 where: short stacking energy: -266.506 Base-Backbone interact. energy: -3.066 local terms energy: -301.343924 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -62.001 flat angles C4'-P-C4' energy: -65.479 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -81.276 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -996.312493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.312493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.512493 (E_RNA) where: Base-Base interactions energy: -588.914 where: short stacking energy: -254.716 Base-Backbone interact. energy: -0.555 local terms energy: -261.043755 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -70.046 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -997.937166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.937166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.537166 (E_RNA) where: Base-Base interactions energy: -592.306 where: short stacking energy: -233.219 Base-Backbone interact. energy: -2.044 local terms energy: -254.187546 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -994.120728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.120728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.520728 (E_RNA) where: Base-Base interactions energy: -592.518 where: short stacking energy: -241.478 Base-Backbone interact. energy: -2.038 local terms energy: -251.965320 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -944.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.180784 (E_RNA) where: Base-Base interactions energy: -536.776 where: short stacking energy: -211.387 Base-Backbone interact. energy: -0.764 local terms energy: -259.641394 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -926.179672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.179672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.579672 (E_RNA) where: Base-Base interactions energy: -531.453 where: short stacking energy: -216.828 Base-Backbone interact. energy: -0.278 local terms energy: -246.848673 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -855.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.427487 (E_RNA) where: Base-Base interactions energy: -480.272 where: short stacking energy: -193.568 Base-Backbone interact. energy: 0.673 local terms energy: -236.828124 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -56.498 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -864.891544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.891544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.891544 (E_RNA) where: Base-Base interactions energy: -478.164 where: short stacking energy: -198.797 Base-Backbone interact. energy: -1.096 local terms energy: -241.631593 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -57.874 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -772.017909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.017909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.017909 (E_RNA) where: Base-Base interactions energy: -414.963 where: short stacking energy: -165.354 Base-Backbone interact. energy: -1.014 local terms energy: -221.041153 where: bonds (distance) C4'-P energy: -53.825 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -760.294716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.294716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.094716 (E_RNA) where: Base-Base interactions energy: -421.295 where: short stacking energy: -166.120 Base-Backbone interact. energy: -1.119 local terms energy: -195.680325 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1076.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.192443 (E_RNA) where: Base-Base interactions energy: -648.806 where: short stacking energy: -262.627 Base-Backbone interact. energy: -1.042 local terms energy: -290.343888 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -77.263 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1023.143745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.143745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.943745 (E_RNA) where: Base-Base interactions energy: -595.431 where: short stacking energy: -273.720 Base-Backbone interact. energy: -0.590 local terms energy: -275.922429 where: bonds (distance) C4'-P energy: -52.217 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -58.591 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -74.869 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1022.894495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.894495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.694495 (E_RNA) where: Base-Base interactions energy: -596.446 where: short stacking energy: -268.917 Base-Backbone interact. energy: -1.740 local terms energy: -273.507697 where: bonds (distance) C4'-P energy: -55.010 bonds (distance) P-C4' energy: -48.246 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1004.116053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.116053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.916053 (E_RNA) where: Base-Base interactions energy: -583.234 where: short stacking energy: -241.142 Base-Backbone interact. energy: -0.355 local terms energy: -269.326503 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -940.144486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.544486 (E_RNA) where: Base-Base interactions energy: -529.346 where: short stacking energy: -224.099 Base-Backbone interact. energy: 0.187 local terms energy: -263.384872 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -62.347 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -891.088493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.088493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.288493 (E_RNA) where: Base-Base interactions energy: -523.783 where: short stacking energy: -207.372 Base-Backbone interact. energy: -0.185 local terms energy: -221.320899 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -867.994646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.994646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.394646 (E_RNA) where: Base-Base interactions energy: -489.184 where: short stacking energy: -197.255 Base-Backbone interact. energy: 0.186 local terms energy: -231.396805 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -55.508 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -818.970871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.970871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.570871 (E_RNA) where: Base-Base interactions energy: -486.509 where: short stacking energy: -197.511 Base-Backbone interact. energy: -0.927 local terms energy: -191.134953 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: -140.400 (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: 270 Temperature: 1.300000 Total energy: -796.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.395993 (E_RNA) where: Base-Base interactions energy: -456.594 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.675 local terms energy: -208.126892 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -756.571357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.571357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.571357 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.690 local terms energy: -202.018140 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1089.285175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.285175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.285175 (E_RNA) where: Base-Base interactions energy: -655.084 where: short stacking energy: -286.794 Base-Backbone interact. energy: -3.576 local terms energy: -295.625302 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -82.235 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1034.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.971380 (E_RNA) where: Base-Base interactions energy: -599.843 where: short stacking energy: -258.850 Base-Backbone interact. energy: -1.371 local terms energy: -283.756595 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -63.211 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -74.596 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1012.388789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.388789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.188789 (E_RNA) where: Base-Base interactions energy: -584.030 where: short stacking energy: -254.835 Base-Backbone interact. energy: -0.618 local terms energy: -276.540472 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -976.539208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.539208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.339208 (E_RNA) where: Base-Base interactions energy: -564.137 where: short stacking energy: -222.046 Base-Backbone interact. energy: 2.025 local terms energy: -263.227034 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -932.372468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.372468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.172468 (E_RNA) where: Base-Base interactions energy: -532.176 where: short stacking energy: -225.642 Base-Backbone interact. energy: 2.170 local terms energy: -251.167316 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -899.716810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.716810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.516810 (E_RNA) where: Base-Base interactions energy: -516.764 where: short stacking energy: -199.679 Base-Backbone interact. energy: 0.307 local terms energy: -232.059545 where: bonds (distance) C4'-P energy: -50.453 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -36.220 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -861.696966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.696966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.696966 (E_RNA) where: Base-Base interactions energy: -497.329 where: short stacking energy: -207.540 Base-Backbone interact. energy: 0.078 local terms energy: -220.446435 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -785.719992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.719992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.919992 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -180.963 Base-Backbone interact. energy: -0.941 local terms energy: -213.808616 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -788.662363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.662363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.662363 (E_RNA) where: Base-Base interactions energy: -461.367 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.727 local terms energy: -182.568563 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -798.672041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.672041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272041 (E_RNA) where: Base-Base interactions energy: -450.609 where: short stacking energy: -189.945 Base-Backbone interact. energy: 0.040 local terms energy: -198.702558 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1062.835358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.835358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.435358 (E_RNA) where: Base-Base interactions energy: -610.316 where: short stacking energy: -252.365 Base-Backbone interact. energy: -2.385 local terms energy: -300.734886 where: bonds (distance) C4'-P energy: -65.576 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -41.037 tors. eta vs tors. theta energy: -77.149 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1048.290922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.290922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.890922 (E_RNA) where: Base-Base interactions energy: -634.809 where: short stacking energy: -269.551 Base-Backbone interact. energy: -1.892 local terms energy: -280.189666 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -54.266 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1008.586124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.586124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.186124 (E_RNA) where: Base-Base interactions energy: -594.815 where: short stacking energy: -260.504 Base-Backbone interact. energy: 0.084 local terms energy: -264.455577 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -38.875 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -955.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.789982 (E_RNA) where: Base-Base interactions energy: -547.985 where: short stacking energy: -241.126 Base-Backbone interact. energy: 1.079 local terms energy: -262.883822 where: bonds (distance) C4'-P energy: -56.714 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -62.930 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -941.912201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.912201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.712201 (E_RNA) where: Base-Base interactions energy: -545.707 where: short stacking energy: -218.752 Base-Backbone interact. energy: -0.894 local terms energy: -244.110536 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -63.723 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -892.434208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.434208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.034208 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -191.497 Base-Backbone interact. energy: -0.741 local terms energy: -238.091560 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -840.866131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.866131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.466131 (E_RNA) where: Base-Base interactions energy: -476.907 where: short stacking energy: -200.729 Base-Backbone interact. energy: -1.340 local terms energy: -213.218468 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -783.180054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.180054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.180054 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -181.573 Base-Backbone interact. energy: -0.763 local terms energy: -211.121835 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -819.860517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.860517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.260517 (E_RNA) where: Base-Base interactions energy: -473.594 where: short stacking energy: -197.821 Base-Backbone interact. energy: 4.132 local terms energy: -202.798629 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -777.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.662789 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -167.117 Base-Backbone interact. energy: 0.191 local terms energy: -186.005244 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1060.176892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.176892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.976892 (E_RNA) where: Base-Base interactions energy: -628.680 where: short stacking energy: -254.232 Base-Backbone interact. energy: -0.451 local terms energy: -279.845638 where: bonds (distance) C4'-P energy: -59.496 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1067.926971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.926971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.926971 (E_RNA) where: Base-Base interactions energy: -638.246 where: short stacking energy: -256.656 Base-Backbone interact. energy: 0.024 local terms energy: -294.705678 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -64.040 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -986.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.238915 (E_RNA) where: Base-Base interactions energy: -581.669 where: short stacking energy: -245.095 Base-Backbone interact. energy: -0.302 local terms energy: -257.268388 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -68.352 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -951.074734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.074734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.674734 (E_RNA) where: Base-Base interactions energy: -534.513 where: short stacking energy: -212.664 Base-Backbone interact. energy: 1.830 local terms energy: -268.991540 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -940.710715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.710715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.310715 (E_RNA) where: Base-Base interactions energy: -529.124 where: short stacking energy: -227.431 Base-Backbone interact. energy: 2.359 local terms energy: -264.546016 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -68.773 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -886.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.632736 (E_RNA) where: Base-Base interactions energy: -507.734 where: short stacking energy: -212.713 Base-Backbone interact. energy: 0.914 local terms energy: -231.812727 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -57.541 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -849.040726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.040726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.240726 (E_RNA) where: Base-Base interactions energy: -472.691 where: short stacking energy: -179.943 Base-Backbone interact. energy: 3.331 local terms energy: -233.881005 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -836.776549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.776549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.376549 (E_RNA) where: Base-Base interactions energy: -483.181 where: short stacking energy: -192.247 Base-Backbone interact. energy: 3.676 local terms energy: -216.871340 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: -140.400 (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: 273 Temperature: 1.300000 Total energy: -751.639332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439332 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -159.860 Base-Backbone interact. energy: -2.075 local terms energy: -202.662082 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -796.709203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.709203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.509203 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -169.389 Base-Backbone interact. energy: 0.140 local terms energy: -211.055299 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1074.469567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.469567 (E_RNA) where: Base-Base interactions energy: -652.376 where: short stacking energy: -266.553 Base-Backbone interact. energy: -2.851 local terms energy: -284.241965 where: bonds (distance) C4'-P energy: -54.173 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -83.219 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1047.830567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.830567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.430567 (E_RNA) where: Base-Base interactions energy: -613.773 where: short stacking energy: -261.174 Base-Backbone interact. energy: -1.541 local terms energy: -283.116880 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -79.249 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1009.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.030378 (E_RNA) where: Base-Base interactions energy: -591.665 where: short stacking energy: -257.991 Base-Backbone interact. energy: -0.800 local terms energy: -267.565508 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -958.284250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.284250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.884250 (E_RNA) where: Base-Base interactions energy: -542.588 where: short stacking energy: -247.016 Base-Backbone interact. energy: -0.413 local terms energy: -265.884213 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -58.556 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -924.975845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.975845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.375845 (E_RNA) where: Base-Base interactions energy: -541.283 where: short stacking energy: -217.489 Base-Backbone interact. energy: -1.926 local terms energy: -234.167041 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -914.439322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.439322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.839322 (E_RNA) where: Base-Base interactions energy: -526.646 where: short stacking energy: -210.119 Base-Backbone interact. energy: 2.255 local terms energy: -242.447539 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -61.939 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -852.307157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.307157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.907157 (E_RNA) where: Base-Base interactions energy: -494.777 where: short stacking energy: -184.849 Base-Backbone interact. energy: -2.740 local terms energy: -205.390255 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -817.564212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.564212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.164212 (E_RNA) where: Base-Base interactions energy: -469.541 where: short stacking energy: -190.301 Base-Backbone interact. energy: -1.317 local terms energy: -197.306591 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -801.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.506355 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -178.660 Base-Backbone interact. energy: -0.881 local terms energy: -214.774672 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -783.811287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.811287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.611287 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -163.951 Base-Backbone interact. energy: 0.765 local terms energy: -193.360454 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1072.948680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.948680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.548680 (E_RNA) where: Base-Base interactions energy: -651.998 where: short stacking energy: -261.424 Base-Backbone interact. energy: -1.886 local terms energy: -287.664830 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -60.613 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -75.390 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1043.005352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.005352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.805352 (E_RNA) where: Base-Base interactions energy: -626.336 where: short stacking energy: -263.966 Base-Backbone interact. energy: 0.957 local terms energy: -266.425705 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1014.338897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.338897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.938897 (E_RNA) where: Base-Base interactions energy: -606.135 where: short stacking energy: -247.682 Base-Backbone interact. energy: 3.668 local terms energy: -262.471717 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -73.775 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -945.084196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.084196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.684196 (E_RNA) where: Base-Base interactions energy: -541.358 where: short stacking energy: -227.051 Base-Backbone interact. energy: 0.255 local terms energy: -254.581437 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -935.669553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.669553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.069553 (E_RNA) where: Base-Base interactions energy: -543.795 where: short stacking energy: -210.343 Base-Backbone interact. energy: -1.266 local terms energy: -243.008322 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -64.574 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -914.275130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.275130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.475130 (E_RNA) where: Base-Base interactions energy: -519.187 where: short stacking energy: -211.880 Base-Backbone interact. energy: -1.151 local terms energy: -248.137091 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -870.842332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.842332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.642332 (E_RNA) where: Base-Base interactions energy: -483.196 where: short stacking energy: -197.479 Base-Backbone interact. energy: -0.344 local terms energy: -236.102916 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -806.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.137521 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -186.371 Base-Backbone interact. energy: 0.763 local terms energy: -209.151578 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -820.288639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.288639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.288639 (E_RNA) where: Base-Base interactions energy: -468.343 where: short stacking energy: -187.333 Base-Backbone interact. energy: -0.244 local terms energy: -207.701580 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -747.873658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.873658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873658 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -150.625 Base-Backbone interact. energy: -1.360 local terms energy: -201.148472 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: -144.000 (S_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: 276 Temperature: 0.900000 Total energy: -1080.008966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.008966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.208966 (E_RNA) where: Base-Base interactions energy: -658.509 where: short stacking energy: -260.083 Base-Backbone interact. energy: -1.144 local terms energy: -283.555828 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1046.146986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.146986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.746986 (E_RNA) where: Base-Base interactions energy: -623.019 where: short stacking energy: -267.541 Base-Backbone interact. energy: -1.397 local terms energy: -272.330407 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -79.626 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1024.245003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.245003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.045003 (E_RNA) where: Base-Base interactions energy: -591.906 where: short stacking energy: -250.696 Base-Backbone interact. energy: 0.393 local terms energy: -281.531940 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -58.543 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -965.712565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.712565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.312565 (E_RNA) where: Base-Base interactions energy: -545.266 where: short stacking energy: -232.262 Base-Backbone interact. energy: -0.934 local terms energy: -270.112296 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -943.835451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.835451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.435451 (E_RNA) where: Base-Base interactions energy: -542.092 where: short stacking energy: -226.931 Base-Backbone interact. energy: -0.103 local terms energy: -252.239960 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -67.639 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -920.627026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.627026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.427026 (E_RNA) where: Base-Base interactions energy: -524.712 where: short stacking energy: -226.578 Base-Backbone interact. energy: -1.531 local terms energy: -243.184142 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -853.968731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.968731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.368731 (E_RNA) where: Base-Base interactions energy: -476.779 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.981 local terms energy: -228.609067 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -843.095424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.095424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.295424 (E_RNA) where: Base-Base interactions energy: -477.920 where: short stacking energy: -194.776 Base-Backbone interact. energy: -0.257 local terms energy: -219.118551 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -39.575 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -805.825339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.825339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.025339 (E_RNA) where: Base-Base interactions energy: -446.857 where: short stacking energy: -169.058 Base-Backbone interact. energy: -1.234 local terms energy: -211.934516 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -712.223240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.223240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023240 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -148.381 Base-Backbone interact. energy: -1.814 local terms energy: -188.204256 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1092.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.863005 (E_RNA) where: Base-Base interactions energy: -665.793 where: short stacking energy: -262.884 Base-Backbone interact. energy: -2.090 local terms energy: -287.980172 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1045.669161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.669161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.269161 (E_RNA) where: Base-Base interactions energy: -613.914 where: short stacking energy: -271.770 Base-Backbone interact. energy: -0.031 local terms energy: -282.324780 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -84.085 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1022.776050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.776050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.976050 (E_RNA) where: Base-Base interactions energy: -604.783 where: short stacking energy: -243.561 Base-Backbone interact. energy: 0.479 local terms energy: -272.671647 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -50.697 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -68.523 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -961.841228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.841228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.641228 (E_RNA) where: Base-Base interactions energy: -542.717 where: short stacking energy: -223.021 Base-Backbone interact. energy: -1.995 local terms energy: -265.929384 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -920.339735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.339735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.939735 (E_RNA) where: Base-Base interactions energy: -524.452 where: short stacking energy: -198.049 Base-Backbone interact. energy: -1.562 local terms energy: -244.926237 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -869.776905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.776905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.576905 (E_RNA) where: Base-Base interactions energy: -483.006 where: short stacking energy: -198.546 Base-Backbone interact. energy: 0.521 local terms energy: -236.092639 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -53.031 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -863.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.997937 (E_RNA) where: Base-Base interactions energy: -478.308 where: short stacking energy: -194.245 Base-Backbone interact. energy: -0.876 local terms energy: -236.814017 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -856.429299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.429299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.029299 (E_RNA) where: Base-Base interactions energy: -474.799 where: short stacking energy: -179.823 Base-Backbone interact. energy: 1.463 local terms energy: -233.693493 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -789.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.501362 (E_RNA) where: Base-Base interactions energy: -449.978 where: short stacking energy: -173.961 Base-Backbone interact. energy: 1.308 local terms energy: -191.830853 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -686.961226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.961226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361226 (E_RNA) where: Base-Base interactions energy: -368.993 where: short stacking energy: -142.821 Base-Backbone interact. energy: -1.043 local terms energy: -196.325337 where: bonds (distance) C4'-P energy: -52.473 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1079.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.707248 (E_RNA) where: Base-Base interactions energy: -657.899 where: short stacking energy: -251.953 Base-Backbone interact. energy: -1.351 local terms energy: -287.457399 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -78.982 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1026.012823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.012823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.412823 (E_RNA) where: Base-Base interactions energy: -604.508 where: short stacking energy: -247.993 Base-Backbone interact. energy: -0.824 local terms energy: -273.080722 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1005.599976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.599976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.999976 (E_RNA) where: Base-Base interactions energy: -588.355 where: short stacking energy: -258.161 Base-Backbone interact. energy: 2.247 local terms energy: -271.892527 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -78.397 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -973.272840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.272840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.072840 (E_RNA) where: Base-Base interactions energy: -562.947 where: short stacking energy: -224.832 Base-Backbone interact. energy: 2.489 local terms energy: -261.613918 where: bonds (distance) C4'-P energy: -50.293 bonds (distance) P-C4' energy: -56.926 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -928.872156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.472156 (E_RNA) where: Base-Base interactions energy: -531.949 where: short stacking energy: -223.762 Base-Backbone interact. energy: -1.615 local terms energy: -245.907986 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -874.259281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.259281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.659281 (E_RNA) where: Base-Base interactions energy: -489.662 where: short stacking energy: -205.672 Base-Backbone interact. energy: 1.136 local terms energy: -238.133256 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -899.865224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.865224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.465224 (E_RNA) where: Base-Base interactions energy: -522.757 where: short stacking energy: -208.160 Base-Backbone interact. energy: -0.590 local terms energy: -227.118379 where: bonds (distance) C4'-P energy: -40.807 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -852.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.092086 (E_RNA) where: Base-Base interactions energy: -473.946 where: short stacking energy: -191.060 Base-Backbone interact. energy: -0.502 local terms energy: -228.644478 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -51.855 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -824.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.688436 (E_RNA) where: Base-Base interactions energy: -474.752 where: short stacking energy: -190.231 Base-Backbone interact. energy: -1.188 local terms energy: -198.748348 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -730.728252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.728252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528252 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -146.296 Base-Backbone interact. energy: -1.897 local terms energy: -198.393786 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.327 Dist. restrs. and SS energy: -142.200 (S_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: 279 Temperature: 0.900000 Total energy: -1083.037159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.037159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.037159 (E_RNA) where: Base-Base interactions energy: -654.408 where: short stacking energy: -273.189 Base-Backbone interact. energy: -1.018 local terms energy: -292.610484 where: bonds (distance) C4'-P energy: -56.347 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -46.083 tors. eta vs tors. theta energy: -82.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1051.307061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.307061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.107061 (E_RNA) where: Base-Base interactions energy: -609.796 where: short stacking energy: -255.453 Base-Backbone interact. energy: -0.354 local terms energy: -289.957248 where: bonds (distance) C4'-P energy: -55.625 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -61.087 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1001.871398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.871398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.471398 (E_RNA) where: Base-Base interactions energy: -572.901 where: short stacking energy: -234.230 Base-Backbone interact. energy: -1.099 local terms energy: -278.471444 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -61.059 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -979.507269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.507269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.707269 (E_RNA) where: Base-Base interactions energy: -571.102 where: short stacking energy: -241.559 Base-Backbone interact. energy: -1.901 local terms energy: -260.704326 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -49.848 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -923.684954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.684954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.284954 (E_RNA) where: Base-Base interactions energy: -530.271 where: short stacking energy: -215.854 Base-Backbone interact. energy: -0.915 local terms energy: -243.099271 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -55.378 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -919.887911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.887911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.487911 (E_RNA) where: Base-Base interactions energy: -507.810 where: short stacking energy: -201.666 Base-Backbone interact. energy: -0.952 local terms energy: -261.726187 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -63.971 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -862.400954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.400954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.400954 (E_RNA) where: Base-Base interactions energy: -505.394 where: short stacking energy: -204.350 Base-Backbone interact. energy: -1.515 local terms energy: -211.491962 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -52.739 Dist. restrs. and SS energy: -144.000 (S_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: 279 Temperature: 1.250000 Total energy: -864.930504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.930504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.330504 (E_RNA) where: Base-Base interactions energy: -472.418 where: short stacking energy: -196.099 Base-Backbone interact. energy: -1.019 local terms energy: -243.893222 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -852.995420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.995420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.195420 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -193.161 Base-Backbone interact. energy: -1.289 local terms energy: -234.586274 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -732.662660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.662660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262660 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -156.791 Base-Backbone interact. energy: 5.037 local terms energy: -191.587900 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1113.459276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.459276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.659276 (E_RNA) where: Base-Base interactions energy: -675.440 where: short stacking energy: -276.252 Base-Backbone interact. energy: -2.654 local terms energy: -298.565180 where: bonds (distance) C4'-P energy: -60.887 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -82.702 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1046.423040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.423040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.023040 (E_RNA) where: Base-Base interactions energy: -597.740 where: short stacking energy: -233.153 Base-Backbone interact. energy: -1.459 local terms energy: -297.823867 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -40.457 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1013.109471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.109471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.709471 (E_RNA) where: Base-Base interactions energy: -588.490 where: short stacking energy: -247.328 Base-Backbone interact. energy: -0.269 local terms energy: -274.950411 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -960.805800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.805800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.005800 (E_RNA) where: Base-Base interactions energy: -555.845 where: short stacking energy: -230.051 Base-Backbone interact. energy: -2.663 local terms energy: -256.497341 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -928.814716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.814716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.614716 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -221.897 Base-Backbone interact. energy: 1.196 local terms energy: -255.498773 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -57.535 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -905.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.771667 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -196.402 Base-Backbone interact. energy: -1.482 local terms energy: -242.117430 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -862.594809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.594809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.794809 (E_RNA) where: Base-Base interactions energy: -483.489 where: short stacking energy: -195.599 Base-Backbone interact. energy: -1.042 local terms energy: -232.264239 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -55.551 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -855.508884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.508884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.508884 (E_RNA) where: Base-Base interactions energy: -490.210 where: short stacking energy: -198.988 Base-Backbone interact. energy: 0.137 local terms energy: -221.435550 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -53.738 Dist. restrs. and SS energy: -144.000 (S_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: 280 Temperature: 1.300000 Total energy: -837.079947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.079947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.879947 (E_RNA) where: Base-Base interactions energy: -470.072 where: short stacking energy: -207.421 Base-Backbone interact. energy: -0.068 local terms energy: -224.740332 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -730.920047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.920047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520047 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -163.297 Base-Backbone interact. energy: 0.239 local terms energy: -188.472024 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1085.672436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.672436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.472436 (E_RNA) where: Base-Base interactions energy: -672.156 where: short stacking energy: -275.106 Base-Backbone interact. energy: -1.019 local terms energy: -279.297660 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -39.859 tors. eta vs tors. theta energy: -83.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1059.954671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.954671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.754671 (E_RNA) where: Base-Base interactions energy: -624.419 where: short stacking energy: -262.866 Base-Backbone interact. energy: 2.968 local terms energy: -287.303109 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -59.823 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -80.562 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1006.366274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.366274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.766274 (E_RNA) where: Base-Base interactions energy: -591.170 where: short stacking energy: -253.406 Base-Backbone interact. energy: -2.246 local terms energy: -265.350377 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -945.130705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.130705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.730705 (E_RNA) where: Base-Base interactions energy: -535.916 where: short stacking energy: -229.948 Base-Backbone interact. energy: -0.039 local terms energy: -259.775058 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -925.114811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.114811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.914811 (E_RNA) where: Base-Base interactions energy: -527.553 where: short stacking energy: -231.886 Base-Backbone interact. energy: -0.164 local terms energy: -246.197798 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -898.113879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.113879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.513879 (E_RNA) where: Base-Base interactions energy: -526.021 where: short stacking energy: -233.970 Base-Backbone interact. energy: 0.731 local terms energy: -225.223699 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -856.485786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.485786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.485786 (E_RNA) where: Base-Base interactions energy: -483.263 where: short stacking energy: -195.142 Base-Backbone interact. energy: -1.855 local terms energy: -227.368700 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: -144.000 (S_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: 281 Temperature: 1.250000 Total energy: -814.228718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.228718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828718 (E_RNA) where: Base-Base interactions energy: -461.465 where: short stacking energy: -196.255 Base-Backbone interact. energy: 1.734 local terms energy: -214.097796 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -819.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.434757 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -181.539 Base-Backbone interact. energy: -0.425 local terms energy: -223.474296 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -740.003688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.003688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603688 (E_RNA) where: Base-Base interactions energy: -422.592 where: short stacking energy: -158.562 Base-Backbone interact. energy: 0.306 local terms energy: -186.317455 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1075.077498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.077498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.877498 (E_RNA) where: Base-Base interactions energy: -636.505 where: short stacking energy: -253.373 Base-Backbone interact. energy: 0.045 local terms energy: -287.417305 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -76.829 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1074.070921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.070921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.270921 (E_RNA) where: Base-Base interactions energy: -658.653 where: short stacking energy: -268.143 Base-Backbone interact. energy: 0.034 local terms energy: -278.652572 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -55.496 flat angles P-C4'-P energy: -40.916 tors. eta vs tors. theta energy: -77.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1019.365998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.365998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.765998 (E_RNA) where: Base-Base interactions energy: -593.820 where: short stacking energy: -246.060 Base-Backbone interact. energy: -2.278 local terms energy: -275.667785 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -928.696263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.696263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.096263 (E_RNA) where: Base-Base interactions energy: -530.048 where: short stacking energy: -222.136 Base-Backbone interact. energy: -0.060 local terms energy: -250.988669 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.769 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -66.555 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -960.234186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.234186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.834186 (E_RNA) where: Base-Base interactions energy: -564.364 where: short stacking energy: -233.327 Base-Backbone interact. energy: -2.266 local terms energy: -244.204273 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -43.469 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -932.376601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.376601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.576601 (E_RNA) where: Base-Base interactions energy: -521.903 where: short stacking energy: -233.086 Base-Backbone interact. energy: -0.012 local terms energy: -264.661442 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -50.530 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -855.562004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.562004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.162004 (E_RNA) where: Base-Base interactions energy: -469.363 where: short stacking energy: -207.290 Base-Backbone interact. energy: 0.229 local terms energy: -246.027985 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: -140.400 (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: 282 Temperature: 1.250000 Total energy: -819.750883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.750883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.950883 (E_RNA) where: Base-Base interactions energy: -460.231 where: short stacking energy: -174.704 Base-Backbone interact. energy: -1.490 local terms energy: -212.230152 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -800.636584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.636584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.036584 (E_RNA) where: Base-Base interactions energy: -464.175 where: short stacking energy: -189.539 Base-Backbone interact. energy: -0.443 local terms energy: -188.418237 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -733.338721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.338721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338721 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -156.901 Base-Backbone interact. energy: 1.275 local terms energy: -184.557026 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1061.473773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.473773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.273773 (E_RNA) where: Base-Base interactions energy: -621.367 where: short stacking energy: -254.801 Base-Backbone interact. energy: -0.826 local terms energy: -288.080970 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -51.961 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1075.319311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.319311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.319311 (E_RNA) where: Base-Base interactions energy: -649.760 where: short stacking energy: -264.499 Base-Backbone interact. energy: -1.042 local terms energy: -289.517712 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -56.866 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -77.812 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -999.168979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.168979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.968979 (E_RNA) where: Base-Base interactions energy: -587.948 where: short stacking energy: -248.081 Base-Backbone interact. energy: -1.206 local terms energy: -258.814961 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -56.043 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -62.833 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -963.002760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.002760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.602760 (E_RNA) where: Base-Base interactions energy: -543.746 where: short stacking energy: -236.727 Base-Backbone interact. energy: -0.016 local terms energy: -269.839985 where: bonds (distance) C4'-P energy: -56.810 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -66.145 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -917.270312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.270312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.470312 (E_RNA) where: Base-Base interactions energy: -512.426 where: short stacking energy: -204.672 Base-Backbone interact. energy: -1.033 local terms energy: -258.011717 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -925.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.370453 (E_RNA) where: Base-Base interactions energy: -540.122 where: short stacking energy: -230.075 Base-Backbone interact. energy: -0.353 local terms energy: -237.896050 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -858.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982077 (E_RNA) where: Base-Base interactions energy: -489.894 where: short stacking energy: -202.595 Base-Backbone interact. energy: -0.637 local terms energy: -218.451122 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -806.197268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.197268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.597268 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -189.187 Base-Backbone interact. energy: -0.508 local terms energy: -216.780729 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -791.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.088443 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -182.494 Base-Backbone interact. energy: -0.709 local terms energy: -225.652877 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -729.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.120132 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -142.883 Base-Backbone interact. energy: 1.532 local terms energy: -197.816845 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1081.853653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.853653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.053653 (E_RNA) where: Base-Base interactions energy: -657.309 where: short stacking energy: -267.819 Base-Backbone interact. energy: -1.937 local terms energy: -285.807949 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -72.266 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1052.448295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.448295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.848295 (E_RNA) where: Base-Base interactions energy: -612.380 where: short stacking energy: -259.863 Base-Backbone interact. energy: -1.310 local terms energy: -291.158360 where: bonds (distance) C4'-P energy: -55.079 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -994.088707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.088707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.888707 (E_RNA) where: Base-Base interactions energy: -584.622 where: short stacking energy: -235.292 Base-Backbone interact. energy: -2.685 local terms energy: -255.582129 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -965.599344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.599344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.399344 (E_RNA) where: Base-Base interactions energy: -575.140 where: short stacking energy: -243.968 Base-Backbone interact. energy: -0.852 local terms energy: -238.406944 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -923.100356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.100356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.300356 (E_RNA) where: Base-Base interactions energy: -522.641 where: short stacking energy: -222.288 Base-Backbone interact. energy: -0.064 local terms energy: -254.595119 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -58.200 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -879.335492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.335492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.935492 (E_RNA) where: Base-Base interactions energy: -501.967 where: short stacking energy: -202.861 Base-Backbone interact. energy: -0.404 local terms energy: -227.564659 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -865.828083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.828083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.228083 (E_RNA) where: Base-Base interactions energy: -480.165 where: short stacking energy: -205.746 Base-Backbone interact. energy: -0.754 local terms energy: -237.309321 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -867.789152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.789152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.189152 (E_RNA) where: Base-Base interactions energy: -497.151 where: short stacking energy: -196.213 Base-Backbone interact. energy: -0.655 local terms energy: -231.383916 where: bonds (distance) C4'-P energy: -51.092 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -808.346669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.346669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.346669 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -178.556 Base-Backbone interact. energy: -1.122 local terms energy: -215.576666 where: bonds (distance) C4'-P energy: -41.106 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -745.656115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.656115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.856115 (E_RNA) where: Base-Base interactions energy: -403.940 where: short stacking energy: -159.283 Base-Backbone interact. energy: 1.083 local terms energy: -205.999391 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1078.764227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.764227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.964227 (E_RNA) where: Base-Base interactions energy: -657.364 where: short stacking energy: -261.643 Base-Backbone interact. energy: -0.598 local terms energy: -284.001729 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -63.998 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1031.185449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.185449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.585449 (E_RNA) where: Base-Base interactions energy: -602.352 where: short stacking energy: -258.550 Base-Backbone interact. energy: -0.743 local terms energy: -280.489962 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -36.529 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1023.527981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.527981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.127981 (E_RNA) where: Base-Base interactions energy: -604.388 where: short stacking energy: -245.637 Base-Backbone interact. energy: -0.666 local terms energy: -269.074025 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -943.038491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.038491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.838491 (E_RNA) where: Base-Base interactions energy: -539.028 where: short stacking energy: -234.409 Base-Backbone interact. energy: -0.677 local terms energy: -252.133269 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -53.846 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -948.851006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.851006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.851006 (E_RNA) where: Base-Base interactions energy: -547.602 where: short stacking energy: -234.698 Base-Backbone interact. energy: -0.759 local terms energy: -256.489246 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -50.326 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -144.000 (S_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: 285 Temperature: 1.150000 Total energy: -861.820419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.820419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.020419 (E_RNA) where: Base-Base interactions energy: -470.373 where: short stacking energy: -192.434 Base-Backbone interact. energy: 2.022 local terms energy: -247.669344 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -52.927 flat angles C4'-P-C4' energy: -53.998 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -891.800304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.800304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.400304 (E_RNA) where: Base-Base interactions energy: -508.013 where: short stacking energy: -199.519 Base-Backbone interact. energy: -0.525 local terms energy: -233.862898 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -845.959958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.959958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.359958 (E_RNA) where: Base-Base interactions energy: -475.013 where: short stacking energy: -181.653 Base-Backbone interact. energy: -1.452 local terms energy: -221.894920 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -782.217963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.217963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.017963 (E_RNA) where: Base-Base interactions energy: -452.062 where: short stacking energy: -181.572 Base-Backbone interact. energy: 2.415 local terms energy: -181.371151 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -713.131956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.131956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.331956 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.431 local terms energy: -188.073965 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -56.522 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1068.569094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.569094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.769094 (E_RNA) where: Base-Base interactions energy: -644.857 where: short stacking energy: -266.231 Base-Backbone interact. energy: 0.785 local terms energy: -287.697175 where: bonds (distance) C4'-P energy: -54.521 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1021.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.920922 (E_RNA) where: Base-Base interactions energy: -604.191 where: short stacking energy: -256.745 Base-Backbone interact. energy: -0.780 local terms energy: -266.949917 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1022.955471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.955471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.755471 (E_RNA) where: Base-Base interactions energy: -597.033 where: short stacking energy: -241.690 Base-Backbone interact. energy: -0.704 local terms energy: -274.017704 where: bonds (distance) C4'-P energy: -55.165 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -71.352 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -955.229850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.229850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.829850 (E_RNA) where: Base-Base interactions energy: -534.482 where: short stacking energy: -237.692 Base-Backbone interact. energy: -1.194 local terms energy: -270.153523 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -38.182 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -948.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.843149 (E_RNA) where: Base-Base interactions energy: -541.657 where: short stacking energy: -233.956 Base-Backbone interact. energy: 1.825 local terms energy: -259.011213 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -42.385 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -881.262772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.262772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.462772 (E_RNA) where: Base-Base interactions energy: -493.231 where: short stacking energy: -200.316 Base-Backbone interact. energy: 0.758 local terms energy: -242.989258 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -882.960991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.960991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.760991 (E_RNA) where: Base-Base interactions energy: -499.343 where: short stacking energy: -198.279 Base-Backbone interact. energy: -2.221 local terms energy: -230.197030 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -37.318 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -833.538347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.538347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.538347 (E_RNA) where: Base-Base interactions energy: -462.752 where: short stacking energy: -193.408 Base-Backbone interact. energy: -0.185 local terms energy: -226.600984 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -809.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.335526 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -176.576 Base-Backbone interact. energy: -1.514 local terms energy: -205.095498 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -752.292600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.292600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.292600 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -171.604 Base-Backbone interact. energy: -1.371 local terms energy: -201.938999 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1072.724841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.724841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.924841 (E_RNA) where: Base-Base interactions energy: -655.434 where: short stacking energy: -260.038 Base-Backbone interact. energy: -0.974 local terms energy: -279.517324 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -57.631 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1037.982630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.982630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.782630 (E_RNA) where: Base-Base interactions energy: -624.243 where: short stacking energy: -253.098 Base-Backbone interact. energy: 0.368 local terms energy: -262.907656 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1005.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.195323 (E_RNA) where: Base-Base interactions energy: -565.127 where: short stacking energy: -261.728 Base-Backbone interact. energy: -2.290 local terms energy: -288.778149 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -62.548 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -75.907 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -971.771192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.771192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.571192 (E_RNA) where: Base-Base interactions energy: -556.989 where: short stacking energy: -231.082 Base-Backbone interact. energy: 1.905 local terms energy: -265.486899 where: bonds (distance) C4'-P energy: -56.152 bonds (distance) P-C4' energy: -50.273 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -931.119766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.119766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.719766 (E_RNA) where: Base-Base interactions energy: -532.449 where: short stacking energy: -216.869 Base-Backbone interact. energy: 0.593 local terms energy: -249.863699 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -898.291884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.291884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.491884 (E_RNA) where: Base-Base interactions energy: -517.277 where: short stacking energy: -211.406 Base-Backbone interact. energy: -1.043 local terms energy: -234.171975 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -874.190108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.190108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.590108 (E_RNA) where: Base-Base interactions energy: -486.991 where: short stacking energy: -201.814 Base-Backbone interact. energy: -0.155 local terms energy: -239.444758 where: bonds (distance) C4'-P energy: -53.935 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -802.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.258911 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.746 local terms energy: -219.707713 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -800.283211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.283211 (E_RNA) where: Base-Base interactions energy: -457.567 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.170 local terms energy: -198.546105 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -38.814 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -762.225729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.225729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.825729 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -161.253 Base-Backbone interact. energy: -1.652 local terms energy: -201.832786 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1063.148527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.148527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.148527 (E_RNA) where: Base-Base interactions energy: -651.145 where: short stacking energy: -246.644 Base-Backbone interact. energy: -0.704 local terms energy: -276.299846 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -55.853 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1033.056807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.056807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.656807 (E_RNA) where: Base-Base interactions energy: -610.421 where: short stacking energy: -259.035 Base-Backbone interact. energy: 0.655 local terms energy: -273.890524 where: bonds (distance) C4'-P energy: -58.852 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -71.497 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1004.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.654191 (E_RNA) where: Base-Base interactions energy: -588.702 where: short stacking energy: -231.408 Base-Backbone interact. energy: 1.468 local terms energy: -269.420248 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -984.393448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.393448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.993448 (E_RNA) where: Base-Base interactions energy: -561.341 where: short stacking energy: -230.453 Base-Backbone interact. energy: -2.837 local terms energy: -270.816068 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -916.869172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.869172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.469172 (E_RNA) where: Base-Base interactions energy: -525.717 where: short stacking energy: -226.047 Base-Backbone interact. energy: 0.357 local terms energy: -242.109491 where: bonds (distance) C4'-P energy: -52.741 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -920.600109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.600109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.200109 (E_RNA) where: Base-Base interactions energy: -521.411 where: short stacking energy: -216.717 Base-Backbone interact. energy: -1.032 local terms energy: -248.757215 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -67.522 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -869.182586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.182586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.382586 (E_RNA) where: Base-Base interactions energy: -482.575 where: short stacking energy: -193.316 Base-Backbone interact. energy: -0.596 local terms energy: -240.211477 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -803.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.918897 (E_RNA) where: Base-Base interactions energy: -439.879 where: short stacking energy: -171.745 Base-Backbone interact. energy: 0.081 local terms energy: -216.120403 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -808.856713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.856713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.856713 (E_RNA) where: Base-Base interactions energy: -461.302 where: short stacking energy: -180.181 Base-Backbone interact. energy: -0.412 local terms energy: -212.143049 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -767.456018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.456018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056018 (E_RNA) where: Base-Base interactions energy: -408.561 where: short stacking energy: -159.267 Base-Backbone interact. energy: -1.148 local terms energy: -208.347267 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1076.685322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.685322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.085322 (E_RNA) where: Base-Base interactions energy: -646.554 where: short stacking energy: -261.746 Base-Backbone interact. energy: -0.677 local terms energy: -290.854223 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -75.476 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1044.993975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.993975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.593975 (E_RNA) where: Base-Base interactions energy: -630.764 where: short stacking energy: -253.217 Base-Backbone interact. energy: -0.674 local terms energy: -264.156273 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1007.991380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.991380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.391380 (E_RNA) where: Base-Base interactions energy: -582.221 where: short stacking energy: -238.095 Base-Backbone interact. energy: 1.009 local terms energy: -279.180089 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -962.043051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.043051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.843051 (E_RNA) where: Base-Base interactions energy: -560.256 where: short stacking energy: -236.665 Base-Backbone interact. energy: -1.184 local terms energy: -249.402319 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -63.749 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -903.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.269155 (E_RNA) where: Base-Base interactions energy: -516.045 where: short stacking energy: -206.496 Base-Backbone interact. energy: -0.142 local terms energy: -236.081817 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -55.368 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -908.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.702196 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -228.748 Base-Backbone interact. energy: -0.386 local terms energy: -241.477485 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -47.106 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -863.458887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.458887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.658887 (E_RNA) where: Base-Base interactions energy: -499.310 where: short stacking energy: -190.242 Base-Backbone interact. energy: -1.082 local terms energy: -217.267170 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -53.465 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -798.204671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.204671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.204671 (E_RNA) where: Base-Base interactions energy: -451.431 where: short stacking energy: -174.960 Base-Backbone interact. energy: -2.118 local terms energy: -209.655450 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -840.626181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.626181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.826181 (E_RNA) where: Base-Base interactions energy: -478.160 where: short stacking energy: -180.979 Base-Backbone interact. energy: 0.865 local terms energy: -217.531207 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -737.837247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.837247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.437247 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.811 local terms energy: -183.774075 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1071.632491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.632491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.832491 (E_RNA) where: Base-Base interactions energy: -651.445 where: short stacking energy: -272.635 Base-Backbone interact. energy: 0.087 local terms energy: -283.474607 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1054.344646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.344646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.744646 (E_RNA) where: Base-Base interactions energy: -622.940 where: short stacking energy: -246.163 Base-Backbone interact. energy: -1.184 local terms energy: -282.620275 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -970.863517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.863517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.063517 (E_RNA) where: Base-Base interactions energy: -573.956 where: short stacking energy: -227.763 Base-Backbone interact. energy: -0.912 local terms energy: -250.194925 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -988.040913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.040913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.840913 (E_RNA) where: Base-Base interactions energy: -567.945 where: short stacking energy: -236.081 Base-Backbone interact. energy: -0.736 local terms energy: -268.159995 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -56.404 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -74.207 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -925.456166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.456166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.256166 (E_RNA) where: Base-Base interactions energy: -503.292 where: short stacking energy: -224.096 Base-Backbone interact. energy: -0.800 local terms energy: -270.164040 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -61.493 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -907.407016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.407016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.207016 (E_RNA) where: Base-Base interactions energy: -519.991 where: short stacking energy: -223.820 Base-Backbone interact. energy: 0.973 local terms energy: -237.189369 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -865.744360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.744360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.944360 (E_RNA) where: Base-Base interactions energy: -516.909 where: short stacking energy: -201.648 Base-Backbone interact. energy: -1.081 local terms energy: -201.953879 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -785.933229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.933229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.933229 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -159.985 Base-Backbone interact. energy: -2.154 local terms energy: -202.717226 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -811.014043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.014043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.214043 (E_RNA) where: Base-Base interactions energy: -447.433 where: short stacking energy: -182.857 Base-Backbone interact. energy: 0.482 local terms energy: -218.262783 where: bonds (distance) C4'-P energy: -49.089 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -757.739315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.739315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339315 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.099 local terms energy: -190.236157 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1107.949717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.949717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.949717 (E_RNA) where: Base-Base interactions energy: -685.339 where: short stacking energy: -267.229 Base-Backbone interact. energy: -0.853 local terms energy: -286.758142 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -62.631 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1031.116553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.116553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.716553 (E_RNA) where: Base-Base interactions energy: -612.866 where: short stacking energy: -248.586 Base-Backbone interact. energy: -0.299 local terms energy: -268.551598 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -977.420059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.420059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.820059 (E_RNA) where: Base-Base interactions energy: -548.594 where: short stacking energy: -253.063 Base-Backbone interact. energy: -0.409 local terms energy: -280.817353 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -972.627586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.627586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.427586 (E_RNA) where: Base-Base interactions energy: -554.651 where: short stacking energy: -240.223 Base-Backbone interact. energy: -1.101 local terms energy: -265.675859 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -68.466 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -967.991308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.991308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.591308 (E_RNA) where: Base-Base interactions energy: -575.339 where: short stacking energy: -230.310 Base-Backbone interact. energy: -0.010 local terms energy: -243.242051 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -60.581 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -928.510689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.510689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.310689 (E_RNA) where: Base-Base interactions energy: -537.749 where: short stacking energy: -224.906 Base-Backbone interact. energy: -0.059 local terms energy: -239.502352 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -64.564 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -884.002342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.402342 (E_RNA) where: Base-Base interactions energy: -516.709 where: short stacking energy: -209.846 Base-Backbone interact. energy: 0.479 local terms energy: -220.171946 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -784.979400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.579400 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -157.032 Base-Backbone interact. energy: -2.324 local terms energy: -220.959178 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -788.601328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.601328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.601328 (E_RNA) where: Base-Base interactions energy: -440.044 where: short stacking energy: -179.796 Base-Backbone interact. energy: -1.228 local terms energy: -203.329635 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -788.733944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.733944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.533944 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -169.195 Base-Backbone interact. energy: 1.064 local terms energy: -209.818215 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -142.200 (S_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: 292 Temperature: 0.900000 Total energy: -1090.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.481445 (E_RNA) where: Base-Base interactions energy: -673.597 where: short stacking energy: -269.270 Base-Backbone interact. energy: -2.489 local terms energy: -281.395448 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1041.730869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.730869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.330869 (E_RNA) where: Base-Base interactions energy: -625.192 where: short stacking energy: -250.519 Base-Backbone interact. energy: 0.580 local terms energy: -267.719396 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -57.352 flat angles P-C4'-P energy: -37.274 tors. eta vs tors. theta energy: -73.172 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -991.528984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.528984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.328984 (E_RNA) where: Base-Base interactions energy: -562.444 where: short stacking energy: -249.873 Base-Backbone interact. energy: 3.210 local terms energy: -281.095529 where: bonds (distance) C4'-P energy: -59.263 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -78.145 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -987.110678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.110678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.510678 (E_RNA) where: Base-Base interactions energy: -568.265 where: short stacking energy: -244.596 Base-Backbone interact. energy: 1.558 local terms energy: -272.803848 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -946.681667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.681667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.281667 (E_RNA) where: Base-Base interactions energy: -542.130 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.792 local terms energy: -254.360268 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -41.045 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -923.060399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.060399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.860399 (E_RNA) where: Base-Base interactions energy: -557.554 where: short stacking energy: -234.433 Base-Backbone interact. energy: -0.985 local terms energy: -213.321978 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -61.594 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -864.686734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.686734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.086734 (E_RNA) where: Base-Base interactions energy: -486.177 where: short stacking energy: -210.030 Base-Backbone interact. energy: -0.713 local terms energy: -239.196921 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -827.174474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.174474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.374474 (E_RNA) where: Base-Base interactions energy: -449.617 where: short stacking energy: -170.085 Base-Backbone interact. energy: -1.471 local terms energy: -239.286134 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -793.408894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.408894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.808894 (E_RNA) where: Base-Base interactions energy: -451.839 where: short stacking energy: -172.835 Base-Backbone interact. energy: -1.995 local terms energy: -191.975314 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -33.413 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -778.767301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.767301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.967301 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -152.285 Base-Backbone interact. energy: -1.039 local terms energy: -209.347051 where: bonds (distance) C4'-P energy: -49.354 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1069.810382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.810382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.010382 (E_RNA) where: Base-Base interactions energy: -660.724 where: short stacking energy: -261.946 Base-Backbone interact. energy: 2.386 local terms energy: -274.672236 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1034.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.492949 (E_RNA) where: Base-Base interactions energy: -601.623 where: short stacking energy: -234.281 Base-Backbone interact. energy: -1.217 local terms energy: -283.652674 where: bonds (distance) C4'-P energy: -60.963 bonds (distance) P-C4' energy: -60.507 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -71.546 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -988.789692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.789692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.989692 (E_RNA) where: Base-Base interactions energy: -563.272 where: short stacking energy: -250.407 Base-Backbone interact. energy: 0.117 local terms energy: -279.835110 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -77.400 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -992.057906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.057906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.857906 (E_RNA) where: Base-Base interactions energy: -573.742 where: short stacking energy: -249.295 Base-Backbone interact. energy: -1.057 local terms energy: -266.059562 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -59.194 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -947.887699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.887699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.487699 (E_RNA) where: Base-Base interactions energy: -533.888 where: short stacking energy: -240.539 Base-Backbone interact. energy: -0.603 local terms energy: -263.996785 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -54.842 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -943.116473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.116473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.516473 (E_RNA) where: Base-Base interactions energy: -558.600 where: short stacking energy: -205.644 Base-Backbone interact. energy: 3.217 local terms energy: -240.133136 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -881.064882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.064882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.064882 (E_RNA) where: Base-Base interactions energy: -497.336 where: short stacking energy: -186.783 Base-Backbone interact. energy: -0.505 local terms energy: -239.223949 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: -144.000 (S_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: 293 Temperature: 1.250000 Total energy: -797.540683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.540683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.940683 (E_RNA) where: Base-Base interactions energy: -446.910 where: short stacking energy: -167.091 Base-Backbone interact. energy: -1.399 local terms energy: -201.631834 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -782.995657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.995657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.795657 (E_RNA) where: Base-Base interactions energy: -420.113 where: short stacking energy: -165.289 Base-Backbone interact. energy: -2.062 local terms energy: -227.620366 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -53.750 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -809.548025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.548025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.548025 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -175.634 Base-Backbone interact. energy: -0.608 local terms energy: -213.301834 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -144.000 (S_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: 294 Temperature: 0.900000 Total energy: -1072.482243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.482243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.482243 (E_RNA) where: Base-Base interactions energy: -643.257 where: short stacking energy: -274.908 Base-Backbone interact. energy: -1.888 local terms energy: -292.337435 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -63.288 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -83.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1018.463910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.463910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.263910 (E_RNA) where: Base-Base interactions energy: -603.910 where: short stacking energy: -237.875 Base-Backbone interact. energy: -0.462 local terms energy: -262.892095 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -971.320491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.320491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.120491 (E_RNA) where: Base-Base interactions energy: -556.036 where: short stacking energy: -245.207 Base-Backbone interact. energy: -0.844 local terms energy: -263.240331 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -60.717 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -957.729878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.729878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.529878 (E_RNA) where: Base-Base interactions energy: -559.646 where: short stacking energy: -243.620 Base-Backbone interact. energy: -0.825 local terms energy: -246.058966 where: bonds (distance) C4'-P energy: -51.318 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -973.878034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.878034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.678034 (E_RNA) where: Base-Base interactions energy: -575.681 where: short stacking energy: -246.143 Base-Backbone interact. energy: -0.737 local terms energy: -246.259275 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -67.401 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -955.099695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.099695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.499695 (E_RNA) where: Base-Base interactions energy: -543.681 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.227 local terms energy: -263.591700 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -46.346 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -871.723641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.723641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.123641 (E_RNA) where: Base-Base interactions energy: -497.982 where: short stacking energy: -204.339 Base-Backbone interact. energy: -0.530 local terms energy: -225.612342 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -839.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.256856 (E_RNA) where: Base-Base interactions energy: -464.236 where: short stacking energy: -182.235 Base-Backbone interact. energy: -0.330 local terms energy: -227.691432 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -52.141 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -770.789354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.789354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.989354 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.548 local terms energy: -215.040064 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -758.912875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.512875 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.041 local terms energy: -206.646409 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1085.766226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.766226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.766226 (E_RNA) where: Base-Base interactions energy: -652.985 where: short stacking energy: -269.761 Base-Backbone interact. energy: -1.594 local terms energy: -296.186743 where: bonds (distance) C4'-P energy: -59.951 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -79.033 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1009.296165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.296165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.696165 (E_RNA) where: Base-Base interactions energy: -595.367 where: short stacking energy: -243.450 Base-Backbone interact. energy: 0.354 local terms energy: -266.682732 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -992.037486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.037486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.837486 (E_RNA) where: Base-Base interactions energy: -581.387 where: short stacking energy: -245.739 Base-Backbone interact. energy: 1.892 local terms energy: -261.342802 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -53.516 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -987.832358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.832358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.032358 (E_RNA) where: Base-Base interactions energy: -585.895 where: short stacking energy: -248.827 Base-Backbone interact. energy: 2.309 local terms energy: -258.446886 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -934.572051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.572051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.972051 (E_RNA) where: Base-Base interactions energy: -542.213 where: short stacking energy: -234.344 Base-Backbone interact. energy: 3.738 local terms energy: -248.496851 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -952.030393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.030393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.630393 (E_RNA) where: Base-Base interactions energy: -539.727 where: short stacking energy: -234.768 Base-Backbone interact. energy: 0.195 local terms energy: -263.098051 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -59.018 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -74.464 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -881.864135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.264135 (E_RNA) where: Base-Base interactions energy: -507.212 where: short stacking energy: -212.020 Base-Backbone interact. energy: -0.175 local terms energy: -226.877074 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -838.925831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.925831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.525831 (E_RNA) where: Base-Base interactions energy: -463.281 where: short stacking energy: -180.902 Base-Backbone interact. energy: 0.635 local terms energy: -226.879317 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -766.573624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.573624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.773624 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.414 local terms energy: -204.035048 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -779.421286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.421286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.021286 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.046 local terms energy: -193.162938 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: -140.400 (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: 296 Temperature: 0.900000 Total energy: -1074.893118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.893118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.893118 (E_RNA) where: Base-Base interactions energy: -654.185 where: short stacking energy: -270.787 Base-Backbone interact. energy: -0.828 local terms energy: -284.880003 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -70.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1025.302941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.302941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.502941 (E_RNA) where: Base-Base interactions energy: -594.253 where: short stacking energy: -251.910 Base-Backbone interact. energy: -0.332 local terms energy: -284.918133 where: bonds (distance) C4'-P energy: -57.723 bonds (distance) P-C4' energy: -59.096 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1001.387721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.387721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.187721 (E_RNA) where: Base-Base interactions energy: -587.451 where: short stacking energy: -227.022 Base-Backbone interact. energy: -0.704 local terms energy: -262.032841 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -52.266 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -974.079829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.079829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.479829 (E_RNA) where: Base-Base interactions energy: -567.543 where: short stacking energy: -244.071 Base-Backbone interact. energy: -1.040 local terms energy: -257.897137 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -947.569710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.569710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.969710 (E_RNA) where: Base-Base interactions energy: -538.495 where: short stacking energy: -222.321 Base-Backbone interact. energy: -0.605 local terms energy: -260.869555 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -919.704318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.704318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.104318 (E_RNA) where: Base-Base interactions energy: -539.174 where: short stacking energy: -228.806 Base-Backbone interact. energy: 0.735 local terms energy: -233.665822 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -891.595240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.595240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.195240 (E_RNA) where: Base-Base interactions energy: -511.479 where: short stacking energy: -208.004 Base-Backbone interact. energy: -0.297 local terms energy: -230.419484 where: bonds (distance) C4'-P energy: -50.858 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -53.682 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -851.922885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.922885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.322885 (E_RNA) where: Base-Base interactions energy: -476.569 where: short stacking energy: -188.807 Base-Backbone interact. energy: 0.025 local terms energy: -227.778567 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -745.786557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.786557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986557 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -143.685 Base-Backbone interact. energy: -2.037 local terms energy: -197.629111 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -722.013590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.013590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413590 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.743 local terms energy: -193.224508 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1079.188324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.188324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.188324 (E_RNA) where: Base-Base interactions energy: -653.463 where: short stacking energy: -271.338 Base-Backbone interact. energy: -1.088 local terms energy: -289.637893 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -78.934 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1016.713849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.713849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.113849 (E_RNA) where: Base-Base interactions energy: -593.934 where: short stacking energy: -246.712 Base-Backbone interact. energy: 0.144 local terms energy: -275.323445 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -78.203 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1009.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.309479 (E_RNA) where: Base-Base interactions energy: -577.985 where: short stacking energy: -248.904 Base-Backbone interact. energy: -0.258 local terms energy: -280.066746 where: bonds (distance) C4'-P energy: -51.631 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -73.530 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -949.722698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.722698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.122698 (E_RNA) where: Base-Base interactions energy: -547.808 where: short stacking energy: -233.843 Base-Backbone interact. energy: -0.561 local terms energy: -253.753438 where: bonds (distance) C4'-P energy: -50.156 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -56.181 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -951.251341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.251341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.051341 (E_RNA) where: Base-Base interactions energy: -543.005 where: short stacking energy: -211.444 Base-Backbone interact. energy: -0.658 local terms energy: -265.387844 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -928.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.240869 (E_RNA) where: Base-Base interactions energy: -544.348 where: short stacking energy: -208.444 Base-Backbone interact. energy: -0.773 local terms energy: -234.119679 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -889.243221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.243221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.043221 (E_RNA) where: Base-Base interactions energy: -507.966 where: short stacking energy: -217.806 Base-Backbone interact. energy: -0.436 local terms energy: -229.640784 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -864.582476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.182476 (E_RNA) where: Base-Base interactions energy: -486.783 where: short stacking energy: -174.851 Base-Backbone interact. energy: 1.677 local terms energy: -230.076308 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -762.824897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.824897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.224897 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -165.891 Base-Backbone interact. energy: -1.201 local terms energy: -213.526639 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -751.081364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.081364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.881364 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -172.818 Base-Backbone interact. energy: -1.663 local terms energy: -196.259634 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1073.332636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.332636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.132636 (E_RNA) where: Base-Base interactions energy: -645.976 where: short stacking energy: -264.358 Base-Backbone interact. energy: -0.469 local terms energy: -293.687798 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -61.705 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1023.346390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.346390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.146390 (E_RNA) where: Base-Base interactions energy: -587.506 where: short stacking energy: -253.546 Base-Backbone interact. energy: -1.391 local terms energy: -283.248879 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -973.592806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.592806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.992806 (E_RNA) where: Base-Base interactions energy: -565.841 where: short stacking energy: -248.326 Base-Backbone interact. energy: -0.440 local terms energy: -259.711250 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -982.824730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.824730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.424730 (E_RNA) where: Base-Base interactions energy: -573.254 where: short stacking energy: -244.178 Base-Backbone interact. energy: -0.469 local terms energy: -259.701714 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -958.436022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.436022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.836022 (E_RNA) where: Base-Base interactions energy: -552.953 where: short stacking energy: -238.865 Base-Backbone interact. energy: -0.719 local terms energy: -257.163724 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -68.242 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -912.834145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.834145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.434145 (E_RNA) where: Base-Base interactions energy: -515.247 where: short stacking energy: -210.296 Base-Backbone interact. energy: -0.474 local terms energy: -247.713690 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -58.440 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -57.526 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -877.908530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.908530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.308530 (E_RNA) where: Base-Base interactions energy: -494.842 where: short stacking energy: -219.446 Base-Backbone interact. energy: 3.864 local terms energy: -248.330180 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -857.595075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.595075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.795075 (E_RNA) where: Base-Base interactions energy: -491.031 where: short stacking energy: -195.213 Base-Backbone interact. energy: 0.070 local terms energy: -220.833689 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -795.204265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.204265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.004265 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -181.185 Base-Backbone interact. energy: 2.004 local terms energy: -209.306473 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: -142.200 (S_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: 298 Temperature: 1.350000 Total energy: -816.304325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.304325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.504325 (E_RNA) where: Base-Base interactions energy: -468.385 where: short stacking energy: -176.991 Base-Backbone interact. energy: 0.016 local terms energy: -202.135210 where: bonds (distance) C4'-P energy: -49.237 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1082.663775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.663775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.463775 (E_RNA) where: Base-Base interactions energy: -657.617 where: short stacking energy: -273.135 Base-Backbone interact. energy: -1.950 local terms energy: -289.896715 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -79.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1026.265838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.265838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.665838 (E_RNA) where: Base-Base interactions energy: -589.488 where: short stacking energy: -259.225 Base-Backbone interact. energy: -1.370 local terms energy: -287.807803 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -974.005790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.005790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.405790 (E_RNA) where: Base-Base interactions energy: -563.310 where: short stacking energy: -244.292 Base-Backbone interact. energy: -0.200 local terms energy: -262.895852 where: bonds (distance) C4'-P energy: -51.657 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -52.690 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -982.205781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.205781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.205781 (E_RNA) where: Base-Base interactions energy: -567.079 where: short stacking energy: -220.615 Base-Backbone interact. energy: 2.789 local terms energy: -273.915352 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -59.567 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -970.180532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.180532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.780532 (E_RNA) where: Base-Base interactions energy: -560.881 where: short stacking energy: -238.211 Base-Backbone interact. energy: 0.810 local terms energy: -260.709708 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -910.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.473050 (E_RNA) where: Base-Base interactions energy: -512.011 where: short stacking energy: -216.204 Base-Backbone interact. energy: 0.069 local terms energy: -250.531662 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -874.751016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.751016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.151016 (E_RNA) where: Base-Base interactions energy: -506.356 where: short stacking energy: -193.103 Base-Backbone interact. energy: 1.820 local terms energy: -222.614385 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -823.281315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.281315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.881315 (E_RNA) where: Base-Base interactions energy: -450.091 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.110 local terms energy: -232.680616 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -838.274601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.274601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.474601 (E_RNA) where: Base-Base interactions energy: -477.711 where: short stacking energy: -179.129 Base-Backbone interact. energy: -2.556 local terms energy: -212.207385 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -794.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.069210 (E_RNA) where: Base-Base interactions energy: -469.605 where: short stacking energy: -174.816 Base-Backbone interact. energy: 5.175 local terms energy: -184.639237 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1078.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.507460 (E_RNA) where: Base-Base interactions energy: -660.749 where: short stacking energy: -273.577 Base-Backbone interact. energy: 1.538 local terms energy: -282.296685 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1039.251800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.251800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.851800 (E_RNA) where: Base-Base interactions energy: -598.949 where: short stacking energy: -260.182 Base-Backbone interact. energy: -0.459 local terms energy: -290.444215 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -80.559 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -972.072798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.072798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.472798 (E_RNA) where: Base-Base interactions energy: -545.417 where: short stacking energy: -221.870 Base-Backbone interact. energy: -0.570 local terms energy: -278.486409 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -60.081 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -39.120 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -995.522666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.522666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.322666 (E_RNA) where: Base-Base interactions energy: -584.713 where: short stacking energy: -247.151 Base-Backbone interact. energy: -1.214 local terms energy: -267.395311 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -41.346 tors. eta vs tors. theta energy: -67.135 Dist. restrs. and SS energy: -142.200 (S_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: -958.559842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.559842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.359842 (E_RNA) where: Base-Base interactions energy: -555.827 where: short stacking energy: -237.268 Base-Backbone interact. energy: -1.848 local terms energy: -249.684747 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -914.498828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.498828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.698828 (E_RNA) where: Base-Base interactions energy: -510.270 where: short stacking energy: -199.194 Base-Backbone interact. energy: -0.667 local terms energy: -257.762180 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -60.015 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -901.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.418643 (E_RNA) where: Base-Base interactions energy: -523.881 where: short stacking energy: -226.766 Base-Backbone interact. energy: -0.166 local terms energy: -226.372168 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -818.270794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.270794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.870794 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -179.405 Base-Backbone interact. energy: 0.647 local terms energy: -199.239172 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: -140.400 (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: 300 Temperature: 1.300000 Total energy: -784.993688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.993688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.393688 (E_RNA) where: Base-Base interactions energy: -454.013 where: short stacking energy: -178.942 Base-Backbone interact. energy: 0.394 local terms energy: -183.774575 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -828.705440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.705440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.105440 (E_RNA) where: Base-Base interactions energy: -480.729 where: short stacking energy: -180.992 Base-Backbone interact. energy: 2.016 local terms energy: -202.392855 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1065.266223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.266223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.066223 (E_RNA) where: Base-Base interactions energy: -644.042 where: short stacking energy: -261.565 Base-Backbone interact. energy: -0.643 local terms energy: -287.381233 where: bonds (distance) C4'-P energy: -56.298 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1019.464196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.464196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.064196 (E_RNA) where: Base-Base interactions energy: -588.686 where: short stacking energy: -242.300 Base-Backbone interact. energy: -2.442 local terms energy: -278.936131 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -982.363306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.363306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.163306 (E_RNA) where: Base-Base interactions energy: -559.847 where: short stacking energy: -225.828 Base-Backbone interact. energy: -0.661 local terms energy: -270.654701 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -957.005718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.005718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.405718 (E_RNA) where: Base-Base interactions energy: -555.875 where: short stacking energy: -233.854 Base-Backbone interact. energy: 1.120 local terms energy: -254.650381 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -73.974 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -950.588751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.588751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.188751 (E_RNA) where: Base-Base interactions energy: -555.303 where: short stacking energy: -224.102 Base-Backbone interact. energy: 0.739 local terms energy: -246.624845 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -898.352204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.352204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.152204 (E_RNA) where: Base-Base interactions energy: -513.017 where: short stacking energy: -209.592 Base-Backbone interact. energy: -0.799 local terms energy: -233.336268 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -897.740252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.740252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.940252 (E_RNA) where: Base-Base interactions energy: -518.234 where: short stacking energy: -208.066 Base-Backbone interact. energy: -0.984 local terms energy: -232.721885 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -830.572464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.572464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.772464 (E_RNA) where: Base-Base interactions energy: -454.919 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.139 local terms energy: -229.714380 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -768.813743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.813743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.813743 (E_RNA) where: Base-Base interactions energy: -442.002 where: short stacking energy: -181.994 Base-Backbone interact. energy: -2.764 local terms energy: -198.047809 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -785.530616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.530616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.530616 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -177.918 Base-Backbone interact. energy: 0.139 local terms energy: -211.438184 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -48.631 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1043.872412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.872412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.672412 (E_RNA) where: Base-Base interactions energy: -607.584 where: short stacking energy: -265.965 Base-Backbone interact. energy: -1.816 local terms energy: -283.272449 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -58.421 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1054.117298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.117298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.317298 (E_RNA) where: Base-Base interactions energy: -636.268 where: short stacking energy: -252.205 Base-Backbone interact. energy: 1.591 local terms energy: -282.639600 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -60.149 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -69.721 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -984.845204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.845204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.445204 (E_RNA) where: Base-Base interactions energy: -565.042 where: short stacking energy: -253.110 Base-Backbone interact. energy: -0.501 local terms energy: -269.902330 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -946.296173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.296173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.496173 (E_RNA) where: Base-Base interactions energy: -524.772 where: short stacking energy: -223.512 Base-Backbone interact. energy: 0.661 local terms energy: -276.385454 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -43.130 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -952.702906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.702906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.502906 (E_RNA) where: Base-Base interactions energy: -545.632 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.482 local terms energy: -255.389427 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -923.820508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.820508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.620508 (E_RNA) where: Base-Base interactions energy: -528.800 where: short stacking energy: -233.811 Base-Backbone interact. energy: 0.349 local terms energy: -244.169092 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -869.456560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.456560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.056560 (E_RNA) where: Base-Base interactions energy: -497.992 where: short stacking energy: -205.905 Base-Backbone interact. energy: -1.642 local terms energy: -220.423072 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -794.857724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.857724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.857724 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.428 local terms energy: -204.636394 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: -144.000 (S_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: 302 Temperature: 1.300000 Total energy: -825.323516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.323516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.923516 (E_RNA) where: Base-Base interactions energy: -459.545 where: short stacking energy: -171.551 Base-Backbone interact. energy: -0.326 local terms energy: -216.053199 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -53.864 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -739.805351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.805351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.805351 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -171.522 Base-Backbone interact. energy: 3.542 local terms energy: -179.550705 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1048.681433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.681433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.481433 (E_RNA) where: Base-Base interactions energy: -622.808 where: short stacking energy: -262.608 Base-Backbone interact. energy: 2.239 local terms energy: -276.912061 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -66.275 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -72.676 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1050.895522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.895522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.095522 (E_RNA) where: Base-Base interactions energy: -637.454 where: short stacking energy: -258.092 Base-Backbone interact. energy: -1.513 local terms energy: -275.128490 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -47.211 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -983.228385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.228385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.428385 (E_RNA) where: Base-Base interactions energy: -568.016 where: short stacking energy: -241.084 Base-Backbone interact. energy: 0.178 local terms energy: -269.590085 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -72.269 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -950.251317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.651317 (E_RNA) where: Base-Base interactions energy: -543.463 where: short stacking energy: -230.668 Base-Backbone interact. energy: -1.368 local terms energy: -257.820053 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -950.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.086029 (E_RNA) where: Base-Base interactions energy: -549.552 where: short stacking energy: -223.514 Base-Backbone interact. energy: -2.659 local terms energy: -246.874991 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -58.579 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -889.957413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.957413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.957413 (E_RNA) where: Base-Base interactions energy: -511.535 where: short stacking energy: -203.550 Base-Backbone interact. energy: -0.982 local terms energy: -233.440540 where: bonds (distance) C4'-P energy: -52.239 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -885.612463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.612463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.612463 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -200.812 Base-Backbone interact. energy: -0.183 local terms energy: -232.642302 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -863.055394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.055394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.055394 (E_RNA) where: Base-Base interactions energy: -481.239 where: short stacking energy: -186.611 Base-Backbone interact. energy: -0.778 local terms energy: -237.037963 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -52.532 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -783.370447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.370447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.970447 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.978 local terms energy: -201.502724 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -725.136769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.136769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.936769 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -155.927 Base-Backbone interact. energy: 1.701 local terms energy: -175.235066 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1069.672142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.672142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.472142 (E_RNA) where: Base-Base interactions energy: -646.648 where: short stacking energy: -270.952 Base-Backbone interact. energy: -0.887 local terms energy: -288.937099 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -77.813 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1034.066007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.066007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.866007 (E_RNA) where: Base-Base interactions energy: -613.187 where: short stacking energy: -251.258 Base-Backbone interact. energy: -0.773 local terms energy: -268.905931 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -77.853 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -970.835186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.835186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.635186 (E_RNA) where: Base-Base interactions energy: -567.973 where: short stacking energy: -234.347 Base-Backbone interact. energy: 0.456 local terms energy: -261.118382 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -40.127 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: -142.200 (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: 304 Temperature: 1.050000 Total energy: -976.571673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.571673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.171673 (E_RNA) where: Base-Base interactions energy: -562.065 where: short stacking energy: -230.700 Base-Backbone interact. energy: 3.063 local terms energy: -268.170047 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -53.917 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -968.565377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.365377 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -251.670 Base-Backbone interact. energy: -1.202 local terms energy: -248.116635 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -57.641 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -923.678584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.678584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.278584 (E_RNA) where: Base-Base interactions energy: -534.699 where: short stacking energy: -207.102 Base-Backbone interact. energy: -0.120 local terms energy: -239.459752 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -885.186143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.186143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.986143 (E_RNA) where: Base-Base interactions energy: -496.389 where: short stacking energy: -202.882 Base-Backbone interact. energy: 1.412 local terms energy: -239.009877 where: bonds (distance) C4'-P energy: -50.931 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -864.071931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.071931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.671931 (E_RNA) where: Base-Base interactions energy: -492.448 where: short stacking energy: -203.649 Base-Backbone interact. energy: -0.863 local terms energy: -221.361660 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -814.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.882197 (E_RNA) where: Base-Base interactions energy: -463.966 where: short stacking energy: -181.682 Base-Backbone interact. energy: -1.200 local terms energy: -205.716122 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -735.103314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.103314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.503314 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -162.233 Base-Backbone interact. energy: 0.019 local terms energy: -192.226862 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1062.115028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.115028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.115028 (E_RNA) where: Base-Base interactions energy: -654.288 where: short stacking energy: -274.389 Base-Backbone interact. energy: 0.159 local terms energy: -272.986126 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -65.407 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1029.744288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.744288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.544288 (E_RNA) where: Base-Base interactions energy: -599.816 where: short stacking energy: -248.780 Base-Backbone interact. energy: 0.106 local terms energy: -278.834532 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -60.400 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -75.589 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -974.734404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.134404 (E_RNA) where: Base-Base interactions energy: -568.951 where: short stacking energy: -251.216 Base-Backbone interact. energy: -0.045 local terms energy: -258.138264 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -38.327 tors. eta vs tors. theta energy: -68.543 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -959.003697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.003697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.403697 (E_RNA) where: Base-Base interactions energy: -558.697 where: short stacking energy: -239.054 Base-Backbone interact. energy: -0.810 local terms energy: -251.896648 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -71.445 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -964.066980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.066980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.666980 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -233.573 Base-Backbone interact. energy: -0.027 local terms energy: -254.069882 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -900.443569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.443569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.243569 (E_RNA) where: Base-Base interactions energy: -507.248 where: short stacking energy: -203.735 Base-Backbone interact. energy: 6.531 local terms energy: -248.527158 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -45.148 tors. eta vs tors. theta energy: -56.418 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -895.646930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.446930 (E_RNA) where: Base-Base interactions energy: -508.577 where: short stacking energy: -201.666 Base-Backbone interact. energy: -0.849 local terms energy: -235.021512 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -56.429 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -820.002475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.002475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.202475 (E_RNA) where: Base-Base interactions energy: -474.303 where: short stacking energy: -170.910 Base-Backbone interact. energy: -1.606 local terms energy: -198.293827 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -849.674952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.674952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.274952 (E_RNA) where: Base-Base interactions energy: -493.728 where: short stacking energy: -191.840 Base-Backbone interact. energy: -0.089 local terms energy: -206.457384 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -741.069973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.069973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669973 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -147.112 Base-Backbone interact. energy: 0.825 local terms energy: -189.388736 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1066.747336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.747336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.147336 (E_RNA) where: Base-Base interactions energy: -627.241 where: short stacking energy: -269.010 Base-Backbone interact. energy: -1.835 local terms energy: -290.071709 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -81.000 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1037.694350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.694350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.694350 (E_RNA) where: Base-Base interactions energy: -633.728 where: short stacking energy: -262.155 Base-Backbone interact. energy: -0.307 local terms energy: -268.658614 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -62.549 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -73.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1005.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.024139 (E_RNA) where: Base-Base interactions energy: -581.011 where: short stacking energy: -259.938 Base-Backbone interact. energy: -1.527 local terms energy: -273.485903 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -58.777 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -954.545574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.545574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.145574 (E_RNA) where: Base-Base interactions energy: -545.398 where: short stacking energy: -234.907 Base-Backbone interact. energy: -2.120 local terms energy: -257.628102 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -69.540 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -904.087254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.087254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.687254 (E_RNA) where: Base-Base interactions energy: -513.911 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.786 local terms energy: -239.990046 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -39.079 tors. eta vs tors. theta energy: -57.922 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -912.566445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.566445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.166445 (E_RNA) where: Base-Base interactions energy: -516.334 where: short stacking energy: -222.265 Base-Backbone interact. energy: -0.527 local terms energy: -246.305474 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -40.309 tors. eta vs tors. theta energy: -63.987 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -899.892973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.892973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.492973 (E_RNA) where: Base-Base interactions energy: -514.875 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.289 local terms energy: -235.328286 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -820.676337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.676337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.476337 (E_RNA) where: Base-Base interactions energy: -460.086 where: short stacking energy: -188.783 Base-Backbone interact. energy: -1.318 local terms energy: -217.072171 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -862.792712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.792712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.592712 (E_RNA) where: Base-Base interactions energy: -490.990 where: short stacking energy: -201.587 Base-Backbone interact. energy: -2.608 local terms energy: -217.994859 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -762.642116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.242116 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -153.795 Base-Backbone interact. energy: -1.048 local terms energy: -204.905838 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1073.046573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.046573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.646573 (E_RNA) where: Base-Base interactions energy: -632.023 where: short stacking energy: -287.641 Base-Backbone interact. energy: -0.927 local terms energy: -290.697225 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -85.220 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1057.033271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.033271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.833271 (E_RNA) where: Base-Base interactions energy: -657.141 where: short stacking energy: -269.624 Base-Backbone interact. energy: -0.551 local terms energy: -266.141386 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -69.110 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1007.017767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.017767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.217767 (E_RNA) where: Base-Base interactions energy: -586.094 where: short stacking energy: -250.526 Base-Backbone interact. energy: -0.861 local terms energy: -274.262009 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -963.597772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.597772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.997772 (E_RNA) where: Base-Base interactions energy: -558.866 where: short stacking energy: -227.956 Base-Backbone interact. energy: -0.504 local terms energy: -256.627500 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -73.224 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -906.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.856403 (E_RNA) where: Base-Base interactions energy: -527.572 where: short stacking energy: -221.015 Base-Backbone interact. energy: 3.300 local terms energy: -234.584296 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -60.465 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -923.946866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.946866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.546866 (E_RNA) where: Base-Base interactions energy: -527.445 where: short stacking energy: -234.611 Base-Backbone interact. energy: -1.618 local terms energy: -245.483339 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -869.423452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.823452 (E_RNA) where: Base-Base interactions energy: -501.825 where: short stacking energy: -182.953 Base-Backbone interact. energy: -1.196 local terms energy: -218.803008 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -49.169 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -888.835360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.235360 (E_RNA) where: Base-Base interactions energy: -493.692 where: short stacking energy: -205.348 Base-Backbone interact. energy: -1.052 local terms energy: -246.491086 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -795.578541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.578541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.778541 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -172.364 Base-Backbone interact. energy: 1.047 local terms energy: -212.421324 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -43.285 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -728.225592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.225592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425592 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -141.922 Base-Backbone interact. energy: -2.282 local terms energy: -188.220142 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1050.401285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.401285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.201285 (E_RNA) where: Base-Base interactions energy: -611.969 where: short stacking energy: -274.790 Base-Backbone interact. energy: 0.955 local terms energy: -288.187147 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -80.206 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1046.466828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.466828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.066828 (E_RNA) where: Base-Base interactions energy: -625.651 where: short stacking energy: -274.951 Base-Backbone interact. energy: -0.583 local terms energy: -288.832703 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -42.662 tors. eta vs tors. theta energy: -75.198 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1014.230043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.230043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.630043 (E_RNA) where: Base-Base interactions energy: -591.015 where: short stacking energy: -259.639 Base-Backbone interact. energy: -1.240 local terms energy: -274.375170 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -990.434320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.434320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.234320 (E_RNA) where: Base-Base interactions energy: -557.435 where: short stacking energy: -243.990 Base-Backbone interact. energy: -0.329 local terms energy: -281.470234 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -58.486 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -77.033 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -929.368354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.368354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.768354 (E_RNA) where: Base-Base interactions energy: -533.577 where: short stacking energy: -215.465 Base-Backbone interact. energy: -1.063 local terms energy: -247.128839 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -50.545 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -884.369625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.369625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.169625 (E_RNA) where: Base-Base interactions energy: -515.080 where: short stacking energy: -199.177 Base-Backbone interact. energy: 1.214 local terms energy: -219.303340 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -901.254138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.254138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.054138 (E_RNA) where: Base-Base interactions energy: -500.663 where: short stacking energy: -199.360 Base-Backbone interact. energy: -1.321 local terms energy: -248.069874 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -860.790083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.790083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.790083 (E_RNA) where: Base-Base interactions energy: -492.113 where: short stacking energy: -200.104 Base-Backbone interact. energy: 1.081 local terms energy: -225.758906 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -752.316382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.316382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916382 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.341 local terms energy: -197.359997 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -784.085035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.085035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.685035 (E_RNA) where: Base-Base interactions energy: -454.604 where: short stacking energy: -176.190 Base-Backbone interact. energy: 1.199 local terms energy: -181.279149 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1053.527239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.527239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.127239 (E_RNA) where: Base-Base interactions energy: -615.424 where: short stacking energy: -278.141 Base-Backbone interact. energy: -0.439 local terms energy: -288.264314 where: bonds (distance) C4'-P energy: -53.008 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -79.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1038.064500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.064500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.464500 (E_RNA) where: Base-Base interactions energy: -600.415 where: short stacking energy: -259.867 Base-Backbone interact. energy: -1.089 local terms energy: -288.960441 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -50.278 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -75.061 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1027.778952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.778952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.578952 (E_RNA) where: Base-Base interactions energy: -632.115 where: short stacking energy: -262.674 Base-Backbone interact. energy: 0.603 local terms energy: -263.066782 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -58.354 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -963.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.191320 (E_RNA) where: Base-Base interactions energy: -556.957 where: short stacking energy: -231.339 Base-Backbone interact. energy: -0.675 local terms energy: -258.559510 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -927.529455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.529455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.129455 (E_RNA) where: Base-Base interactions energy: -554.338 where: short stacking energy: -221.679 Base-Backbone interact. energy: 1.751 local terms energy: -225.542421 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -929.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.189921 (E_RNA) where: Base-Base interactions energy: -540.853 where: short stacking energy: -240.982 Base-Backbone interact. energy: -1.171 local terms energy: -238.165779 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -882.546144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.546144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.546144 (E_RNA) where: Base-Base interactions energy: -516.269 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.412 local terms energy: -221.865504 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -835.031098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.031098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.031098 (E_RNA) where: Base-Base interactions energy: -465.466 where: short stacking energy: -183.851 Base-Backbone interact. energy: -0.471 local terms energy: -225.094245 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: -144.000 (S_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: 309 Temperature: 1.300000 Total energy: -770.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.596146 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -169.522 Base-Backbone interact. energy: 2.747 local terms energy: -207.367605 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -784.980643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.980643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980643 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.020 local terms energy: -200.641995 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: -144.000 (S_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: 310 Temperature: 0.900000 Total energy: -1054.013728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.013728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.813728 (E_RNA) where: Base-Base interactions energy: -620.146 where: short stacking energy: -251.009 Base-Backbone interact. energy: 0.900 local terms energy: -283.567881 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -65.088 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -72.726 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1029.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.383419 (E_RNA) where: Base-Base interactions energy: -595.410 where: short stacking energy: -272.817 Base-Backbone interact. energy: -2.254 local terms energy: -280.719268 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -79.831 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1035.573325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.573325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.773325 (E_RNA) where: Base-Base interactions energy: -628.790 where: short stacking energy: -258.461 Base-Backbone interact. energy: -0.809 local terms energy: -269.173560 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -945.307492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.307492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.707492 (E_RNA) where: Base-Base interactions energy: -555.044 where: short stacking energy: -221.106 Base-Backbone interact. energy: -1.549 local terms energy: -241.113841 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -958.966470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.966470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.566470 (E_RNA) where: Base-Base interactions energy: -545.503 where: short stacking energy: -239.717 Base-Backbone interact. energy: -0.972 local terms energy: -263.091136 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -72.335 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -887.816284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.816284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.216284 (E_RNA) where: Base-Base interactions energy: -510.307 where: short stacking energy: -232.878 Base-Backbone interact. energy: 0.903 local terms energy: -230.811469 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -58.179 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -834.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.968992 (E_RNA) where: Base-Base interactions energy: -467.632 where: short stacking energy: -189.765 Base-Backbone interact. energy: -0.126 local terms energy: -224.210507 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: -142.200 (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: 310 Temperature: 1.250000 Total energy: -861.047688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.047688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.247688 (E_RNA) where: Base-Base interactions energy: -494.225 where: short stacking energy: -197.835 Base-Backbone interact. energy: -0.595 local terms energy: -220.427669 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -806.234889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.234889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.634889 (E_RNA) where: Base-Base interactions energy: -476.084 where: short stacking energy: -180.405 Base-Backbone interact. energy: 0.021 local terms energy: -182.571018 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -750.353536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.353536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.753536 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -175.817 Base-Backbone interact. energy: -0.191 local terms energy: -197.780985 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1052.081277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.281277 (E_RNA) where: Base-Base interactions energy: -635.540 where: short stacking energy: -263.037 Base-Backbone interact. energy: -0.074 local terms energy: -270.666795 where: bonds (distance) C4'-P energy: -55.671 bonds (distance) P-C4' energy: -56.872 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1011.074211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.074211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474211 (E_RNA) where: Base-Base interactions energy: -578.880 where: short stacking energy: -253.425 Base-Backbone interact. energy: -0.253 local terms energy: -284.340476 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -54.234 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -995.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.390335 (E_RNA) where: Base-Base interactions energy: -598.100 where: short stacking energy: -239.007 Base-Backbone interact. energy: -0.616 local terms energy: -263.674289 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -63.471 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -976.991022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.991022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.391022 (E_RNA) where: Base-Base interactions energy: -570.144 where: short stacking energy: -234.457 Base-Backbone interact. energy: -0.172 local terms energy: -259.074190 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -58.950 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -927.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.778827 (E_RNA) where: Base-Base interactions energy: -543.465 where: short stacking energy: -220.649 Base-Backbone interact. energy: -0.922 local terms energy: -235.391883 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -887.248068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.248068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.648068 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -202.922 Base-Backbone interact. energy: 1.307 local terms energy: -236.150228 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -838.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.434671 (E_RNA) where: Base-Base interactions energy: -451.682 where: short stacking energy: -186.741 Base-Backbone interact. energy: -0.222 local terms energy: -237.531185 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -57.360 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -832.789270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.789270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.389270 (E_RNA) where: Base-Base interactions energy: -466.934 where: short stacking energy: -180.484 Base-Backbone interact. energy: -1.512 local terms energy: -214.943287 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -834.900464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.900464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.300464 (E_RNA) where: Base-Base interactions energy: -475.516 where: short stacking energy: -171.700 Base-Backbone interact. energy: 1.808 local terms energy: -213.592297 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -760.592905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.592905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.192905 (E_RNA) where: Base-Base interactions energy: -418.407 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.348 local terms energy: -201.437841 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: -140.400 (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: 312 Temperature: 0.900000 Total energy: -1045.154558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.154558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.754558 (E_RNA) where: Base-Base interactions energy: -633.049 where: short stacking energy: -262.135 Base-Backbone interact. energy: -0.342 local terms energy: -262.363352 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1023.668687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.668687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.268687 (E_RNA) where: Base-Base interactions energy: -592.076 where: short stacking energy: -249.819 Base-Backbone interact. energy: 2.923 local terms energy: -285.116308 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -60.091 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -75.330 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1007.664345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.664345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.464345 (E_RNA) where: Base-Base interactions energy: -594.342 where: short stacking energy: -246.186 Base-Backbone interact. energy: -0.696 local terms energy: -261.427217 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -986.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.588124 (E_RNA) where: Base-Base interactions energy: -579.542 where: short stacking energy: -234.314 Base-Backbone interact. energy: 0.254 local terms energy: -270.299812 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -948.958634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.958634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.558634 (E_RNA) where: Base-Base interactions energy: -552.190 where: short stacking energy: -238.662 Base-Backbone interact. energy: -0.642 local terms energy: -246.726623 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -883.656045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.656045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.256045 (E_RNA) where: Base-Base interactions energy: -502.239 where: short stacking energy: -202.515 Base-Backbone interact. energy: -0.567 local terms energy: -231.449875 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -838.529922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.529922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.129922 (E_RNA) where: Base-Base interactions energy: -479.816 where: short stacking energy: -193.845 Base-Backbone interact. energy: 0.006 local terms energy: -209.320330 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -48.587 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -843.720398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.720398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.520398 (E_RNA) where: Base-Base interactions energy: -469.007 where: short stacking energy: -181.260 Base-Backbone interact. energy: -2.300 local terms energy: -221.213329 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -840.664070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.664070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.064070 (E_RNA) where: Base-Base interactions energy: -485.906 where: short stacking energy: -187.553 Base-Backbone interact. energy: 2.948 local terms energy: -210.106530 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -47.242 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -714.365551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.365551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565551 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -159.434 Base-Backbone interact. energy: 1.487 local terms energy: -178.168530 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1060.237106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.237106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.637106 (E_RNA) where: Base-Base interactions energy: -640.671 where: short stacking energy: -260.254 Base-Backbone interact. energy: 1.667 local terms energy: -273.633517 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -76.425 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1027.221271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.221271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.821271 (E_RNA) where: Base-Base interactions energy: -600.950 where: short stacking energy: -259.038 Base-Backbone interact. energy: 0.740 local terms energy: -277.611602 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -71.147 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1025.880348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.880348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.080348 (E_RNA) where: Base-Base interactions energy: -586.060 where: short stacking energy: -251.222 Base-Backbone interact. energy: -0.159 local terms energy: -293.861630 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -62.747 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -80.859 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -962.103425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.103425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.703425 (E_RNA) where: Base-Base interactions energy: -562.429 where: short stacking energy: -230.280 Base-Backbone interact. energy: -0.449 local terms energy: -249.824854 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -953.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.851242 (E_RNA) where: Base-Base interactions energy: -574.451 where: short stacking energy: -217.855 Base-Backbone interact. energy: -1.320 local terms energy: -243.080203 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -63.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -942.921549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.921549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.321549 (E_RNA) where: Base-Base interactions energy: -535.007 where: short stacking energy: -247.094 Base-Backbone interact. energy: -0.528 local terms energy: -259.786654 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -56.546 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -849.357939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.357939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.157939 (E_RNA) where: Base-Base interactions energy: -461.621 where: short stacking energy: -179.536 Base-Backbone interact. energy: 0.314 local terms energy: -236.850959 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -846.660647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.660647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.860647 (E_RNA) where: Base-Base interactions energy: -478.870 where: short stacking energy: -199.731 Base-Backbone interact. energy: -1.796 local terms energy: -220.194849 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -57.371 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -828.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.615991 (E_RNA) where: Base-Base interactions energy: -470.255 where: short stacking energy: -196.611 Base-Backbone interact. energy: 0.064 local terms energy: -212.425598 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -707.450378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.450378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250378 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -149.910 Base-Backbone interact. energy: -0.912 local terms energy: -167.561892 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1087.327058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.327058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.127058 (E_RNA) where: Base-Base interactions energy: -648.926 where: short stacking energy: -277.548 Base-Backbone interact. energy: 0.237 local terms energy: -287.438006 where: bonds (distance) C4'-P energy: -64.678 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1034.489179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.489179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.089179 (E_RNA) where: Base-Base interactions energy: -612.149 where: short stacking energy: -256.301 Base-Backbone interact. energy: -0.739 local terms energy: -272.201964 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1011.651567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.651567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.251567 (E_RNA) where: Base-Base interactions energy: -598.556 where: short stacking energy: -263.692 Base-Backbone interact. energy: -0.266 local terms energy: -263.430002 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -47.757 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -76.224 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -958.622269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.622269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.022269 (E_RNA) where: Base-Base interactions energy: -555.268 where: short stacking energy: -223.775 Base-Backbone interact. energy: -2.270 local terms energy: -253.484063 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -940.460632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.460632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.660632 (E_RNA) where: Base-Base interactions energy: -565.030 where: short stacking energy: -237.278 Base-Backbone interact. energy: -0.136 local terms energy: -238.494826 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -54.426 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -928.077539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.077539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.477539 (E_RNA) where: Base-Base interactions energy: -537.816 where: short stacking energy: -230.360 Base-Backbone interact. energy: -1.255 local terms energy: -241.406538 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -862.278706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.278706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.078706 (E_RNA) where: Base-Base interactions energy: -477.518 where: short stacking energy: -202.549 Base-Backbone interact. energy: -0.833 local terms energy: -232.727502 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -55.757 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -853.096963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.096963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.696963 (E_RNA) where: Base-Base interactions energy: -483.443 where: short stacking energy: -192.755 Base-Backbone interact. energy: -3.288 local terms energy: -216.965848 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -809.054260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.054260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.654260 (E_RNA) where: Base-Base interactions energy: -446.769 where: short stacking energy: -177.925 Base-Backbone interact. energy: -1.694 local terms energy: -211.191654 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -36.945 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -705.144478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.144478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544478 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -151.372 Base-Backbone interact. energy: -1.159 local terms energy: -184.279960 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1064.990917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.990917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.590917 (E_RNA) where: Base-Base interactions energy: -615.076 where: short stacking energy: -257.825 Base-Backbone interact. energy: -1.387 local terms energy: -299.127641 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -75.372 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1027.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.249328 (E_RNA) where: Base-Base interactions energy: -608.510 where: short stacking energy: -256.097 Base-Backbone interact. energy: -0.809 local terms energy: -266.929760 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -75.016 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1016.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.732433 (E_RNA) where: Base-Base interactions energy: -592.331 where: short stacking energy: -260.813 Base-Backbone interact. energy: -2.128 local terms energy: -272.273455 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -75.241 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -991.135749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.135749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.935749 (E_RNA) where: Base-Base interactions energy: -585.849 where: short stacking energy: -233.801 Base-Backbone interact. energy: -1.776 local terms energy: -270.310398 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -938.592150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.592150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.192150 (E_RNA) where: Base-Base interactions energy: -550.527 where: short stacking energy: -223.239 Base-Backbone interact. energy: -0.204 local terms energy: -238.461451 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -929.848946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.848946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.248946 (E_RNA) where: Base-Base interactions energy: -533.959 where: short stacking energy: -224.446 Base-Backbone interact. energy: -0.072 local terms energy: -248.218282 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -871.533237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.533237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.333237 (E_RNA) where: Base-Base interactions energy: -490.816 where: short stacking energy: -197.146 Base-Backbone interact. energy: -0.884 local terms energy: -228.633688 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -55.608 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -849.519928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.519928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.719928 (E_RNA) where: Base-Base interactions energy: -481.734 where: short stacking energy: -204.876 Base-Backbone interact. energy: -1.458 local terms energy: -220.527650 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -61.917 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -782.996461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.996461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.796461 (E_RNA) where: Base-Base interactions energy: -466.860 where: short stacking energy: -178.110 Base-Backbone interact. energy: 4.308 local terms energy: -169.243846 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -752.473056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.473056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.273056 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -159.421 Base-Backbone interact. energy: 1.401 local terms energy: -209.561985 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1059.352878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.352878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.952878 (E_RNA) where: Base-Base interactions energy: -625.563 where: short stacking energy: -256.729 Base-Backbone interact. energy: -2.201 local terms energy: -282.188068 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -58.318 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -72.728 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1058.254862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.254862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.854862 (E_RNA) where: Base-Base interactions energy: -633.011 where: short stacking energy: -258.962 Base-Backbone interact. energy: -0.674 local terms energy: -275.169553 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1001.037354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.037354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.237354 (E_RNA) where: Base-Base interactions energy: -589.491 where: short stacking energy: -235.837 Base-Backbone interact. energy: -1.857 local terms energy: -272.888579 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -997.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.070152 (E_RNA) where: Base-Base interactions energy: -582.362 where: short stacking energy: -240.926 Base-Backbone interact. energy: -1.761 local terms energy: -268.947182 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -54.266 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -924.906281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.906281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.506281 (E_RNA) where: Base-Base interactions energy: -517.611 where: short stacking energy: -218.685 Base-Backbone interact. energy: 1.537 local terms energy: -259.432390 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -62.694 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -60.564 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -897.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.906340 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -207.907 Base-Backbone interact. energy: -1.572 local terms energy: -216.340934 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -856.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.888929 (E_RNA) where: Base-Base interactions energy: -497.921 where: short stacking energy: -213.367 Base-Backbone interact. energy: 1.236 local terms energy: -214.204239 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -855.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.106485 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -181.985 Base-Backbone interact. energy: -1.867 local terms energy: -220.525017 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -753.811771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.811771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.811771 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -171.354 Base-Backbone interact. energy: -1.287 local terms energy: -192.025078 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -751.041402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.041402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.641402 (E_RNA) where: Base-Base interactions energy: -420.535 where: short stacking energy: -175.086 Base-Backbone interact. energy: 6.337 local terms energy: -187.443552 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1048.283506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.283506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.683506 (E_RNA) where: Base-Base interactions energy: -623.260 where: short stacking energy: -264.042 Base-Backbone interact. energy: 0.459 local terms energy: -277.882805 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -73.000 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1044.401678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.401678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.601678 (E_RNA) where: Base-Base interactions energy: -612.413 where: short stacking energy: -261.803 Base-Backbone interact. energy: -0.523 local terms energy: -285.665406 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -77.081 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1007.145256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.145256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.345256 (E_RNA) where: Base-Base interactions energy: -603.691 where: short stacking energy: -244.874 Base-Backbone interact. energy: -1.622 local terms energy: -265.031892 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -57.623 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1016.209007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.209007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.609007 (E_RNA) where: Base-Base interactions energy: -601.981 where: short stacking energy: -264.984 Base-Backbone interact. energy: 1.110 local terms energy: -267.737558 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -76.815 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -932.110955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.110955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.710955 (E_RNA) where: Base-Base interactions energy: -548.371 where: short stacking energy: -234.040 Base-Backbone interact. energy: 0.136 local terms energy: -234.476533 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -895.377870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.377870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.577870 (E_RNA) where: Base-Base interactions energy: -499.960 where: short stacking energy: -212.210 Base-Backbone interact. energy: 1.180 local terms energy: -250.798543 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -60.565 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -864.938800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.938800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.338800 (E_RNA) where: Base-Base interactions energy: -495.655 where: short stacking energy: -200.100 Base-Backbone interact. energy: -1.123 local terms energy: -220.560184 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -843.145228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.145228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.145228 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -198.693 Base-Backbone interact. energy: 0.169 local terms energy: -218.731832 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -747.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.917108 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.446 local terms energy: -210.108656 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -47.303 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -762.344754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.344754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.744754 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -151.874 Base-Backbone interact. energy: -0.728 local terms energy: -206.870962 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1055.192626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.192626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.992626 (E_RNA) where: Base-Base interactions energy: -611.964 where: short stacking energy: -259.026 Base-Backbone interact. energy: -0.013 local terms energy: -292.016098 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -55.985 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -44.151 tors. eta vs tors. theta energy: -77.008 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1019.084265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.084265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.684265 (E_RNA) where: Base-Base interactions energy: -592.725 where: short stacking energy: -236.911 Base-Backbone interact. energy: -0.279 local terms energy: -276.680288 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1000.009633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.009633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.409633 (E_RNA) where: Base-Base interactions energy: -582.353 where: short stacking energy: -252.607 Base-Backbone interact. energy: -1.011 local terms energy: -269.045653 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -67.048 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -999.320733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.320733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.520733 (E_RNA) where: Base-Base interactions energy: -629.443 where: short stacking energy: -257.748 Base-Backbone interact. energy: -1.020 local terms energy: -232.058072 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -954.968137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.968137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.168137 (E_RNA) where: Base-Base interactions energy: -555.116 where: short stacking energy: -229.875 Base-Backbone interact. energy: 0.341 local terms energy: -254.392359 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -66.447 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -912.679610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.679610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.079610 (E_RNA) where: Base-Base interactions energy: -520.267 where: short stacking energy: -212.034 Base-Backbone interact. energy: 2.082 local terms energy: -246.894123 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -53.808 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -871.324148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.924148 (E_RNA) where: Base-Base interactions energy: -507.787 where: short stacking energy: -190.280 Base-Backbone interact. energy: 4.449 local terms energy: -218.585617 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -51.371 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -901.846068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.846068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.246068 (E_RNA) where: Base-Base interactions energy: -503.315 where: short stacking energy: -210.426 Base-Backbone interact. energy: 0.276 local terms energy: -251.207456 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -762.827091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.827091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.627091 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.767 local terms energy: -201.414768 where: bonds (distance) C4'-P energy: -49.530 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -774.452264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.452264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.452264 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -173.597 Base-Backbone interact. energy: 2.121 local terms energy: -195.702595 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: -144.000 (S_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: -1058.047642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.047642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.647642 (E_RNA) where: Base-Base interactions energy: -616.049 where: short stacking energy: -260.139 Base-Backbone interact. energy: -0.587 local terms energy: -292.011709 where: bonds (distance) C4'-P energy: -54.929 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -59.064 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -76.670 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1029.663501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.663501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.463501 (E_RNA) where: Base-Base interactions energy: -603.755 where: short stacking energy: -255.808 Base-Backbone interact. energy: -0.457 local terms energy: -274.250945 where: bonds (distance) C4'-P energy: -59.268 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -64.792 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -989.263031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.263031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.663031 (E_RNA) where: Base-Base interactions energy: -579.888 where: short stacking energy: -248.253 Base-Backbone interact. energy: -0.828 local terms energy: -260.946790 where: bonds (distance) C4'-P energy: -52.017 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -71.757 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -979.069693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.069693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.469693 (E_RNA) where: Base-Base interactions energy: -567.752 where: short stacking energy: -245.079 Base-Backbone interact. energy: -0.609 local terms energy: -263.108137 where: bonds (distance) C4'-P energy: -53.247 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -58.389 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -63.215 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -965.016215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.016215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.216215 (E_RNA) where: Base-Base interactions energy: -586.749 where: short stacking energy: -222.056 Base-Backbone interact. energy: -1.543 local terms energy: -239.924495 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -53.403 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -928.148850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.148850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.548850 (E_RNA) where: Base-Base interactions energy: -526.023 where: short stacking energy: -197.605 Base-Backbone interact. energy: 0.231 local terms energy: -254.757052 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -851.760105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.760105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.160105 (E_RNA) where: Base-Base interactions energy: -471.460 where: short stacking energy: -189.482 Base-Backbone interact. energy: 0.240 local terms energy: -232.939971 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -41.999 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -872.632718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.032718 (E_RNA) where: Base-Base interactions energy: -493.885 where: short stacking energy: -210.279 Base-Backbone interact. energy: -0.677 local terms energy: -230.470711 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -763.493988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.493988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.093988 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.284 local terms energy: -219.562893 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -809.199933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.199933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.799933 (E_RNA) where: Base-Base interactions energy: -466.403 where: short stacking energy: -162.303 Base-Backbone interact. energy: 0.439 local terms energy: -193.835871 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1054.951067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.951067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.351067 (E_RNA) where: Base-Base interactions energy: -614.064 where: short stacking energy: -273.501 Base-Backbone interact. energy: 0.137 local terms energy: -293.424582 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -80.117 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1053.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.926646 (E_RNA) where: Base-Base interactions energy: -611.873 where: short stacking energy: -266.548 Base-Backbone interact. energy: -1.115 local terms energy: -292.938653 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -989.593668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.593668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.393668 (E_RNA) where: Base-Base interactions energy: -566.273 where: short stacking energy: -240.943 Base-Backbone interact. energy: -2.204 local terms energy: -269.916577 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -59.951 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1016.465307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.465307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.465307 (E_RNA) where: Base-Base interactions energy: -587.240 where: short stacking energy: -249.254 Base-Backbone interact. energy: -1.049 local terms energy: -284.176130 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -956.806693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.806693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.406693 (E_RNA) where: Base-Base interactions energy: -552.263 where: short stacking energy: -240.886 Base-Backbone interact. energy: -2.021 local terms energy: -253.123215 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -919.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.601411 (E_RNA) where: Base-Base interactions energy: -554.694 where: short stacking energy: -226.560 Base-Backbone interact. energy: 0.963 local terms energy: -232.871060 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -57.826 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -917.968481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.968481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.168481 (E_RNA) where: Base-Base interactions energy: -517.437 where: short stacking energy: -226.373 Base-Backbone interact. energy: 0.107 local terms energy: -254.839055 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -71.096 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -837.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.297403 (E_RNA) where: Base-Base interactions energy: -483.076 where: short stacking energy: -182.580 Base-Backbone interact. energy: 0.260 local terms energy: -210.481389 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -808.643710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.643710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.243710 (E_RNA) where: Base-Base interactions energy: -457.618 where: short stacking energy: -179.198 Base-Backbone interact. energy: -1.169 local terms energy: -200.456431 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -719.340824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140824 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -159.455 Base-Backbone interact. energy: 0.852 local terms energy: -179.289440 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -49.966 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1063.903098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.903098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.503098 (E_RNA) where: Base-Base interactions energy: -623.696 where: short stacking energy: -254.747 Base-Backbone interact. energy: -0.285 local terms energy: -290.521732 where: bonds (distance) C4'-P energy: -61.750 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -58.763 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1040.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.864468 (E_RNA) where: Base-Base interactions energy: -624.973 where: short stacking energy: -253.344 Base-Backbone interact. energy: -0.631 local terms energy: -263.260881 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -39.268 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -999.353053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.353053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.953053 (E_RNA) where: Base-Base interactions energy: -580.437 where: short stacking energy: -251.412 Base-Backbone interact. energy: -0.412 local terms energy: -269.103897 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -78.418 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -982.306067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.306067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.106067 (E_RNA) where: Base-Base interactions energy: -557.640 where: short stacking energy: -224.796 Base-Backbone interact. energy: -0.821 local terms energy: -272.644605 where: bonds (distance) C4'-P energy: -53.834 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -60.867 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -952.367042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.767042 (E_RNA) where: Base-Base interactions energy: -547.815 where: short stacking energy: -238.396 Base-Backbone interact. energy: -1.297 local terms energy: -255.654254 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -909.649244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.649244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.649244 (E_RNA) where: Base-Base interactions energy: -539.540 where: short stacking energy: -220.857 Base-Backbone interact. energy: -0.233 local terms energy: -234.876162 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -59.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -891.519864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.519864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.119864 (E_RNA) where: Base-Base interactions energy: -511.833 where: short stacking energy: -216.953 Base-Backbone interact. energy: 0.585 local terms energy: -230.871824 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -845.103096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.503096 (E_RNA) where: Base-Base interactions energy: -471.013 where: short stacking energy: -183.443 Base-Backbone interact. energy: -0.671 local terms energy: -225.819864 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -735.221610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.221610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421610 (E_RNA) where: Base-Base interactions energy: -417.867 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.573 local terms energy: -179.982020 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -753.409168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.409168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209168 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.779 local terms energy: -188.655637 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1047.667703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.667703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.267703 (E_RNA) where: Base-Base interactions energy: -625.674 where: short stacking energy: -274.117 Base-Backbone interact. energy: -1.293 local terms energy: -271.301123 where: bonds (distance) C4'-P energy: -55.691 bonds (distance) P-C4' energy: -59.045 flat angles C4'-P-C4' energy: -58.517 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1039.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.729050 (E_RNA) where: Base-Base interactions energy: -605.325 where: short stacking energy: -255.479 Base-Backbone interact. energy: -1.414 local terms energy: -282.990531 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -79.390 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1000.542173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.542173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.142173 (E_RNA) where: Base-Base interactions energy: -600.096 where: short stacking energy: -249.302 Base-Backbone interact. energy: 0.584 local terms energy: -251.630411 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -977.288855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.288855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.888855 (E_RNA) where: Base-Base interactions energy: -563.304 where: short stacking energy: -233.510 Base-Backbone interact. energy: 0.717 local terms energy: -265.302149 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -69.879 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -973.131943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.131943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.731943 (E_RNA) where: Base-Base interactions energy: -573.100 where: short stacking energy: -233.013 Base-Backbone interact. energy: -2.718 local terms energy: -247.914037 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -69.577 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -936.175179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.175179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.175179 (E_RNA) where: Base-Base interactions energy: -541.764 where: short stacking energy: -214.804 Base-Backbone interact. energy: 1.466 local terms energy: -260.876808 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -900.404405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.404405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.404405 (E_RNA) where: Base-Base interactions energy: -512.736 where: short stacking energy: -214.678 Base-Backbone interact. energy: 0.511 local terms energy: -244.178638 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -816.611275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.611275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.611275 (E_RNA) where: Base-Base interactions energy: -465.092 where: short stacking energy: -177.549 Base-Backbone interact. energy: -0.163 local terms energy: -207.356206 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -144.000 (S_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: 322 Temperature: 1.300000 Total energy: -800.623490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.623490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.023490 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -194.496 Base-Backbone interact. energy: -0.860 local terms energy: -213.787238 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -728.052011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.052011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852011 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -162.987 Base-Backbone interact. energy: 3.421 local terms energy: -206.258822 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1044.165198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.165198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.965198 (E_RNA) where: Base-Base interactions energy: -613.440 where: short stacking energy: -262.641 Base-Backbone interact. energy: -0.912 local terms energy: -278.613507 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1034.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.925939 (E_RNA) where: Base-Base interactions energy: -609.361 where: short stacking energy: -254.246 Base-Backbone interact. energy: -1.462 local terms energy: -274.103027 where: bonds (distance) C4'-P energy: -55.435 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1044.533931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.533931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.933931 (E_RNA) where: Base-Base interactions energy: -629.062 where: short stacking energy: -263.450 Base-Backbone interact. energy: 0.318 local terms energy: -268.190609 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -975.722241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.722241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.522241 (E_RNA) where: Base-Base interactions energy: -567.994 where: short stacking energy: -237.197 Base-Backbone interact. energy: -1.585 local terms energy: -254.943111 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -51.625 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -965.030440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.030440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.830440 (E_RNA) where: Base-Base interactions energy: -543.370 where: short stacking energy: -227.809 Base-Backbone interact. energy: -0.680 local terms energy: -269.779993 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -920.312398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.312398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.112398 (E_RNA) where: Base-Base interactions energy: -544.167 where: short stacking energy: -228.287 Base-Backbone interact. energy: -1.612 local terms energy: -241.333739 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -886.922084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.922084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.722084 (E_RNA) where: Base-Base interactions energy: -496.097 where: short stacking energy: -202.364 Base-Backbone interact. energy: -0.465 local terms energy: -239.160085 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -789.277715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.277715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.077715 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -184.672 Base-Backbone interact. energy: -1.877 local terms energy: -195.458409 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -814.414361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.414361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.814361 (E_RNA) where: Base-Base interactions energy: -457.008 where: short stacking energy: -178.649 Base-Backbone interact. energy: -0.452 local terms energy: -209.354395 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -737.788136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.788136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388136 (E_RNA) where: Base-Base interactions energy: -395.340 where: short stacking energy: -164.712 Base-Backbone interact. energy: 0.284 local terms energy: -202.332348 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1036.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.930534 (E_RNA) where: Base-Base interactions energy: -605.658 where: short stacking energy: -264.568 Base-Backbone interact. energy: 2.081 local terms energy: -285.353433 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1040.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.944803 (E_RNA) where: Base-Base interactions energy: -614.501 where: short stacking energy: -267.984 Base-Backbone interact. energy: -0.883 local terms energy: -273.561327 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -63.625 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1020.108341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.108341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.908341 (E_RNA) where: Base-Base interactions energy: -591.883 where: short stacking energy: -245.648 Base-Backbone interact. energy: -0.322 local terms energy: -276.703764 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -71.179 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1000.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.632215 (E_RNA) where: Base-Base interactions energy: -583.484 where: short stacking energy: -239.066 Base-Backbone interact. energy: -1.154 local terms energy: -269.994072 where: bonds (distance) C4'-P energy: -54.296 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -58.453 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -961.542604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.542604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.742604 (E_RNA) where: Base-Base interactions energy: -565.571 where: short stacking energy: -228.449 Base-Backbone interact. energy: -1.097 local terms energy: -258.074295 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -65.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -930.368384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.968384 (E_RNA) where: Base-Base interactions energy: -532.403 where: short stacking energy: -204.145 Base-Backbone interact. energy: -0.044 local terms energy: -248.520993 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -899.182522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.182522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.382522 (E_RNA) where: Base-Base interactions energy: -506.117 where: short stacking energy: -196.832 Base-Backbone interact. energy: -1.539 local terms energy: -245.726599 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -58.362 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -803.524479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.524479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.324479 (E_RNA) where: Base-Base interactions energy: -457.942 where: short stacking energy: -186.201 Base-Backbone interact. energy: 0.596 local terms energy: -203.978735 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -142.200 (S_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: 324 Temperature: 1.300000 Total energy: -800.935060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.535060 (E_RNA) where: Base-Base interactions energy: -464.394 where: short stacking energy: -196.101 Base-Backbone interact. energy: 1.714 local terms energy: -188.854534 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -748.169621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.169621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769621 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.218 local terms energy: -180.771742 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1061.111006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.711006 (E_RNA) where: Base-Base interactions energy: -617.492 where: short stacking energy: -267.409 Base-Backbone interact. energy: -0.995 local terms energy: -293.224180 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -81.484 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1020.281324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.281324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.881324 (E_RNA) where: Base-Base interactions energy: -588.554 where: short stacking energy: -255.806 Base-Backbone interact. energy: 1.292 local terms energy: -283.619227 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1021.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.146216 (E_RNA) where: Base-Base interactions energy: -597.633 where: short stacking energy: -259.978 Base-Backbone interact. energy: 0.337 local terms energy: -278.850074 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -983.743902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.743902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.343902 (E_RNA) where: Base-Base interactions energy: -591.687 where: short stacking energy: -241.502 Base-Backbone interact. energy: 0.272 local terms energy: -242.929590 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -61.329 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1008.361144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.361144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.561144 (E_RNA) where: Base-Base interactions energy: -616.433 where: short stacking energy: -248.102 Base-Backbone interact. energy: -0.614 local terms energy: -254.513380 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -70.391 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -926.696148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.696148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.496148 (E_RNA) where: Base-Base interactions energy: -552.734 where: short stacking energy: -219.859 Base-Backbone interact. energy: -0.314 local terms energy: -222.447838 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -885.622888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.622888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.022888 (E_RNA) where: Base-Base interactions energy: -512.517 where: short stacking energy: -204.809 Base-Backbone interact. energy: -1.658 local terms energy: -223.847163 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -804.184583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.184583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.184583 (E_RNA) where: Base-Base interactions energy: -457.530 where: short stacking energy: -187.839 Base-Backbone interact. energy: 0.863 local terms energy: -212.517533 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -810.541438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.541438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.941438 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.599 local terms energy: -206.736222 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -736.844055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.844055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.644055 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -155.994 Base-Backbone interact. energy: 0.630 local terms energy: -199.567737 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1044.391622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.391622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.391622 (E_RNA) where: Base-Base interactions energy: -614.296 where: short stacking energy: -264.111 Base-Backbone interact. energy: -0.769 local terms energy: -285.326927 where: bonds (distance) C4'-P energy: -52.078 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -68.106 flat angles P-C4'-P energy: -39.312 tors. eta vs tors. theta energy: -79.179 Dist. restrs. and SS energy: -144.000 (S_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: 326 Temperature: 0.950000 Total energy: -1061.260013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.260013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.060013 (E_RNA) where: Base-Base interactions energy: -615.606 where: short stacking energy: -252.841 Base-Backbone interact. energy: -0.698 local terms energy: -293.755904 where: bonds (distance) C4'-P energy: -55.776 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -64.598 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -72.611 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1003.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.878053 (E_RNA) where: Base-Base interactions energy: -569.446 where: short stacking energy: -232.425 Base-Backbone interact. energy: -1.196 local terms energy: -281.235868 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -986.364850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.364850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.964850 (E_RNA) where: Base-Base interactions energy: -583.799 where: short stacking energy: -257.526 Base-Backbone interact. energy: 0.882 local terms energy: -254.047608 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -55.275 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -939.906347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.906347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.706347 (E_RNA) where: Base-Base interactions energy: -527.984 where: short stacking energy: -210.861 Base-Backbone interact. energy: -0.342 local terms energy: -260.379848 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -976.063392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.063392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.263392 (E_RNA) where: Base-Base interactions energy: -584.935 where: short stacking energy: -245.921 Base-Backbone interact. energy: 0.795 local terms energy: -255.123754 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -964.721291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.721291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.321291 (E_RNA) where: Base-Base interactions energy: -563.198 where: short stacking energy: -247.581 Base-Backbone interact. energy: -0.775 local terms energy: -251.348612 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -787.811058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.811058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.611058 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -177.018 Base-Backbone interact. energy: -2.064 local terms energy: -215.534601 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -823.406000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.406000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.806000 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -185.194 Base-Backbone interact. energy: -1.402 local terms energy: -204.880851 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -774.852138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.852138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.452138 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -185.202 Base-Backbone interact. energy: 0.494 local terms energy: -201.395154 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1062.300257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.300257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.100257 (E_RNA) where: Base-Base interactions energy: -620.816 where: short stacking energy: -261.739 Base-Backbone interact. energy: -1.025 local terms energy: -289.259290 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -65.912 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -78.315 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1023.725517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.725517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.325517 (E_RNA) where: Base-Base interactions energy: -612.774 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.732 local terms energy: -260.818886 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1019.868893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.868893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.468893 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -255.045 Base-Backbone interact. energy: 0.362 local terms energy: -272.372863 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -987.424343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.424343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.824343 (E_RNA) where: Base-Base interactions energy: -580.210 where: short stacking energy: -236.788 Base-Backbone interact. energy: -0.973 local terms energy: -258.641772 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -72.399 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -927.269032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.269032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.669032 (E_RNA) where: Base-Base interactions energy: -534.822 where: short stacking energy: -216.883 Base-Backbone interact. energy: -0.282 local terms energy: -244.564576 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -54.250 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -945.051137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.051137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.851137 (E_RNA) where: Base-Base interactions energy: -571.161 where: short stacking energy: -232.662 Base-Backbone interact. energy: -2.505 local terms energy: -238.184795 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -66.866 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -896.653351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.653351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.053351 (E_RNA) where: Base-Base interactions energy: -509.854 where: short stacking energy: -217.240 Base-Backbone interact. energy: 0.808 local terms energy: -240.007568 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -842.213435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.213435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.613435 (E_RNA) where: Base-Base interactions energy: -451.699 where: short stacking energy: -186.999 Base-Backbone interact. energy: -1.542 local terms energy: -241.372794 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -778.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.111233 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -180.518 Base-Backbone interact. energy: 1.962 local terms energy: -216.848525 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -755.697470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.697470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.697470 (E_RNA) where: Base-Base interactions energy: -413.848 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.476 local terms energy: -206.372942 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1047.629737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.629737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.229737 (E_RNA) where: Base-Base interactions energy: -597.999 where: short stacking energy: -261.148 Base-Backbone interact. energy: 0.307 local terms energy: -300.537903 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -59.765 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1034.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.697469 (E_RNA) where: Base-Base interactions energy: -584.336 where: short stacking energy: -258.436 Base-Backbone interact. energy: -0.358 local terms energy: -304.004015 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -60.705 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -78.903 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1019.288088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.288088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.688088 (E_RNA) where: Base-Base interactions energy: -607.647 where: short stacking energy: -262.703 Base-Backbone interact. energy: 1.007 local terms energy: -265.048333 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1011.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.585757 (E_RNA) where: Base-Base interactions energy: -592.210 where: short stacking energy: -248.697 Base-Backbone interact. energy: 1.830 local terms energy: -270.205051 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -961.328630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.328630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.928630 (E_RNA) where: Base-Base interactions energy: -568.334 where: short stacking energy: -214.895 Base-Backbone interact. energy: -1.842 local terms energy: -259.752724 where: bonds (distance) C4'-P energy: -57.808 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -913.342265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.342265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.542265 (E_RNA) where: Base-Base interactions energy: -532.836 where: short stacking energy: -215.603 Base-Backbone interact. energy: 0.037 local terms energy: -234.743888 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -57.778 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -853.419542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.419542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.619542 (E_RNA) where: Base-Base interactions energy: -487.921 where: short stacking energy: -198.540 Base-Backbone interact. energy: -0.579 local terms energy: -228.119470 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -863.437518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.437518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.037518 (E_RNA) where: Base-Base interactions energy: -483.275 where: short stacking energy: -195.094 Base-Backbone interact. energy: -1.635 local terms energy: -229.127303 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -758.548277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.548277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.548277 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -176.045 Base-Backbone interact. energy: -0.977 local terms energy: -199.987657 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -744.827577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.827577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.627577 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -154.766 Base-Backbone interact. energy: 1.636 local terms energy: -202.876637 where: bonds (distance) C4'-P energy: -40.828 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1058.513454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.513454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.313454 (E_RNA) where: Base-Base interactions energy: -623.290 where: short stacking energy: -267.176 Base-Backbone interact. energy: -1.324 local terms energy: -282.700057 where: bonds (distance) C4'-P energy: -51.791 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -80.354 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1045.614565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.614565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.214565 (E_RNA) where: Base-Base interactions energy: -615.944 where: short stacking energy: -275.494 Base-Backbone interact. energy: -0.529 local terms energy: -279.741283 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -77.168 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1028.693506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.693506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.293506 (E_RNA) where: Base-Base interactions energy: -592.771 where: short stacking energy: -246.735 Base-Backbone interact. energy: -1.311 local terms energy: -285.211569 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -64.085 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -75.137 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1002.629902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.629902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.829902 (E_RNA) where: Base-Base interactions energy: -589.352 where: short stacking energy: -241.739 Base-Backbone interact. energy: 0.147 local terms energy: -267.625104 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -57.148 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -955.189122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.189122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.389122 (E_RNA) where: Base-Base interactions energy: -568.166 where: short stacking energy: -231.304 Base-Backbone interact. energy: -1.018 local terms energy: -249.204782 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -69.387 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -926.764162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.764162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.364162 (E_RNA) where: Base-Base interactions energy: -531.895 where: short stacking energy: -230.160 Base-Backbone interact. energy: -0.610 local terms energy: -244.858503 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -874.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.338335 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -199.163 Base-Backbone interact. energy: -1.084 local terms energy: -224.728822 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -851.284232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.284232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.684232 (E_RNA) where: Base-Base interactions energy: -479.752 where: short stacking energy: -191.323 Base-Backbone interact. energy: -1.200 local terms energy: -222.732848 where: bonds (distance) C4'-P energy: -54.175 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -760.801894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.801894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.801894 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -148.716 Base-Backbone interact. energy: -2.063 local terms energy: -210.316697 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -743.935797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.935797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.335797 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -147.057 Base-Backbone interact. energy: -1.024 local terms energy: -203.953461 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1056.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.861875 (E_RNA) where: Base-Base interactions energy: -605.156 where: short stacking energy: -256.293 Base-Backbone interact. energy: -1.284 local terms energy: -300.421738 where: bonds (distance) C4'-P energy: -60.488 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -63.897 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -82.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1055.157397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.157397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.757397 (E_RNA) where: Base-Base interactions energy: -618.424 where: short stacking energy: -250.343 Base-Backbone interact. energy: -0.131 local terms energy: -287.202117 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -998.197448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.197448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.797448 (E_RNA) where: Base-Base interactions energy: -580.316 where: short stacking energy: -243.977 Base-Backbone interact. energy: 0.649 local terms energy: -269.130105 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -973.526158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.526158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.726158 (E_RNA) where: Base-Base interactions energy: -564.983 where: short stacking energy: -236.155 Base-Backbone interact. energy: -2.308 local terms energy: -260.435101 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -70.797 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -944.021190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.021190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.621190 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -231.796 Base-Backbone interact. energy: -2.982 local terms energy: -245.552381 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -945.069434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.069434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.269434 (E_RNA) where: Base-Base interactions energy: -547.117 where: short stacking energy: -237.356 Base-Backbone interact. energy: -0.491 local terms energy: -251.661759 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -874.610796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.610796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.010796 (E_RNA) where: Base-Base interactions energy: -489.491 where: short stacking energy: -193.006 Base-Backbone interact. energy: 0.696 local terms energy: -238.215151 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -862.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.990914 (E_RNA) where: Base-Base interactions energy: -495.303 where: short stacking energy: -201.728 Base-Backbone interact. energy: 2.370 local terms energy: -222.058519 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -782.344035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.344035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.344035 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -171.700 Base-Backbone interact. energy: 2.610 local terms energy: -200.145253 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -49.869 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -767.508822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.508822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.508822 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -169.180 Base-Backbone interact. energy: -1.715 local terms energy: -201.930737 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1047.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.677459 (E_RNA) where: Base-Base interactions energy: -621.103 where: short stacking energy: -263.226 Base-Backbone interact. energy: -1.314 local terms energy: -275.261116 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1019.509508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.509508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.309508 (E_RNA) where: Base-Base interactions energy: -593.044 where: short stacking energy: -258.264 Base-Backbone interact. energy: -0.417 local terms energy: -274.848860 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1008.446129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.446129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.646129 (E_RNA) where: Base-Base interactions energy: -582.537 where: short stacking energy: -246.573 Base-Backbone interact. energy: -0.684 local terms energy: -279.425181 where: bonds (distance) C4'-P energy: -57.634 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -58.882 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -968.279688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.279688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.479688 (E_RNA) where: Base-Base interactions energy: -580.259 where: short stacking energy: -251.045 Base-Backbone interact. energy: -0.932 local terms energy: -250.288036 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -55.269 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -959.992548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.992548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.392548 (E_RNA) where: Base-Base interactions energy: -556.382 where: short stacking energy: -246.722 Base-Backbone interact. energy: 4.262 local terms energy: -269.273305 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -56.653 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -902.687124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.687124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.287124 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -215.575 Base-Backbone interact. energy: 2.281 local terms energy: -216.142411 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -857.207315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.207315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.007315 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -189.855 Base-Backbone interact. energy: 0.242 local terms energy: -215.818796 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -856.635872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.635872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.235872 (E_RNA) where: Base-Base interactions energy: -489.818 where: short stacking energy: -193.825 Base-Backbone interact. energy: 0.783 local terms energy: -227.200790 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -41.216 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -780.397206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.397206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.997206 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -163.559 Base-Backbone interact. energy: 1.815 local terms energy: -218.561411 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: -140.400 (S_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: 331 Temperature: 1.350000 Total energy: -772.498253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.498253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.498253 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -161.847 Base-Backbone interact. energy: 1.032 local terms energy: -200.126483 where: bonds (distance) C4'-P energy: -35.642 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1040.548869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.548869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.148869 (E_RNA) where: Base-Base interactions energy: -606.705 where: short stacking energy: -258.811 Base-Backbone interact. energy: 0.919 local terms energy: -285.362407 where: bonds (distance) C4'-P energy: -57.015 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -46.782 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1039.748220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.548220 (E_RNA) where: Base-Base interactions energy: -619.206 where: short stacking energy: -265.561 Base-Backbone interact. energy: -1.051 local terms energy: -268.291459 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1010.355372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.355372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.755372 (E_RNA) where: Base-Base interactions energy: -586.860 where: short stacking energy: -253.446 Base-Backbone interact. energy: -0.405 local terms energy: -275.490029 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -73.651 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -964.500083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.500083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.900083 (E_RNA) where: Base-Base interactions energy: -582.862 where: short stacking energy: -229.147 Base-Backbone interact. energy: -1.029 local terms energy: -242.008905 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -929.393306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.393306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.793306 (E_RNA) where: Base-Base interactions energy: -521.270 where: short stacking energy: -232.182 Base-Backbone interact. energy: -0.070 local terms energy: -260.453538 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -36.988 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -926.557824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.557824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.757824 (E_RNA) where: Base-Base interactions energy: -547.346 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.745 local terms energy: -232.666478 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -64.817 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -867.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.749276 (E_RNA) where: Base-Base interactions energy: -484.232 where: short stacking energy: -192.027 Base-Backbone interact. energy: -0.488 local terms energy: -237.029592 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -55.479 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -840.157410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.157410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.757410 (E_RNA) where: Base-Base interactions energy: -482.164 where: short stacking energy: -187.656 Base-Backbone interact. energy: -0.600 local terms energy: -207.993303 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -47.899 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -790.168611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.168611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.168611 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -191.783 Base-Backbone interact. energy: -0.406 local terms energy: -226.212201 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -42.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -749.084014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.084014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.884014 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -163.450 Base-Backbone interact. energy: -2.097 local terms energy: -194.868727 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1045.864570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.864570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.264570 (E_RNA) where: Base-Base interactions energy: -607.040 where: short stacking energy: -257.722 Base-Backbone interact. energy: -0.871 local terms energy: -290.353476 where: bonds (distance) C4'-P energy: -50.596 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -63.404 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -76.883 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1018.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.961479 (E_RNA) where: Base-Base interactions energy: -579.268 where: short stacking energy: -257.568 Base-Backbone interact. energy: -0.263 local terms energy: -289.430204 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -67.455 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -73.577 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1014.771731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.771731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.371731 (E_RNA) where: Base-Base interactions energy: -576.880 where: short stacking energy: -240.477 Base-Backbone interact. energy: -0.176 local terms energy: -288.316452 where: bonds (distance) C4'-P energy: -59.659 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -976.470928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.470928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.670928 (E_RNA) where: Base-Base interactions energy: -572.311 where: short stacking energy: -228.235 Base-Backbone interact. energy: -0.663 local terms energy: -266.696685 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -897.199760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.199760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.599760 (E_RNA) where: Base-Base interactions energy: -489.730 where: short stacking energy: -197.053 Base-Backbone interact. energy: -2.212 local terms energy: -257.658613 where: bonds (distance) C4'-P energy: -57.477 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -919.066096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.066096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.466096 (E_RNA) where: Base-Base interactions energy: -524.497 where: short stacking energy: -210.089 Base-Backbone interact. energy: -0.930 local terms energy: -246.039529 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -51.699 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -883.371834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.371834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.971834 (E_RNA) where: Base-Base interactions energy: -524.551 where: short stacking energy: -224.820 Base-Backbone interact. energy: 2.145 local terms energy: -211.566443 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -61.011 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -868.833531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.833531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.433531 (E_RNA) where: Base-Base interactions energy: -489.079 where: short stacking energy: -190.911 Base-Backbone interact. energy: -0.809 local terms energy: -229.544993 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -776.569550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.569550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769550 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.413 local terms energy: -207.107799 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -752.735290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.735290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.335290 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -151.847 Base-Backbone interact. energy: 2.322 local terms energy: -213.145412 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1064.961295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.961295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.761295 (E_RNA) where: Base-Base interactions energy: -629.395 where: short stacking energy: -266.306 Base-Backbone interact. energy: -0.394 local terms energy: -283.972801 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -83.634 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1026.599595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.599595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.199595 (E_RNA) where: Base-Base interactions energy: -594.440 where: short stacking energy: -265.764 Base-Backbone interact. energy: 0.031 local terms energy: -282.790189 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1031.010033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.010033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.810033 (E_RNA) where: Base-Base interactions energy: -613.707 where: short stacking energy: -271.249 Base-Backbone interact. energy: 2.524 local terms energy: -268.626463 where: bonds (distance) C4'-P energy: -50.920 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -75.382 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -972.820738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.820738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.020738 (E_RNA) where: Base-Base interactions energy: -584.201 where: short stacking energy: -227.778 Base-Backbone interact. energy: -1.319 local terms energy: -250.500326 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -945.742079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.742079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.542079 (E_RNA) where: Base-Base interactions energy: -534.875 where: short stacking energy: -216.214 Base-Backbone interact. energy: 4.556 local terms energy: -264.223369 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -59.520 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -868.773436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.773436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.373436 (E_RNA) where: Base-Base interactions energy: -482.505 where: short stacking energy: -200.083 Base-Backbone interact. energy: 0.436 local terms energy: -237.304921 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -868.897034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.897034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.297034 (E_RNA) where: Base-Base interactions energy: -466.991 where: short stacking energy: -179.780 Base-Backbone interact. energy: -1.037 local terms energy: -253.268768 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -857.914394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.914394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.714394 (E_RNA) where: Base-Base interactions energy: -470.743 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.121 local terms energy: -235.850324 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -749.628198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.628198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828198 (E_RNA) where: Base-Base interactions energy: -428.241 where: short stacking energy: -169.518 Base-Backbone interact. energy: -1.822 local terms energy: -182.765454 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -749.848683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.848683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048683 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -177.764 Base-Backbone interact. energy: 1.101 local terms energy: -192.486403 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1060.455812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.455812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.055812 (E_RNA) where: Base-Base interactions energy: -616.874 where: short stacking energy: -268.864 Base-Backbone interact. energy: -0.948 local terms energy: -293.233231 where: bonds (distance) C4'-P energy: -56.671 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -78.207 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1038.781948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.781948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.581948 (E_RNA) where: Base-Base interactions energy: -615.719 where: short stacking energy: -250.135 Base-Backbone interact. energy: -0.527 local terms energy: -271.336434 where: bonds (distance) C4'-P energy: -55.584 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -993.084267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.084267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.684267 (E_RNA) where: Base-Base interactions energy: -595.035 where: short stacking energy: -228.580 Base-Backbone interact. energy: -0.593 local terms energy: -248.056646 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -955.113324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.113324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.913324 (E_RNA) where: Base-Base interactions energy: -547.112 where: short stacking energy: -226.491 Base-Backbone interact. energy: 0.172 local terms energy: -256.973685 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -925.810317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.810317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.810317 (E_RNA) where: Base-Base interactions energy: -540.086 where: short stacking energy: -226.950 Base-Backbone interact. energy: -1.921 local terms energy: -248.803539 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -893.518153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.518153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.918153 (E_RNA) where: Base-Base interactions energy: -509.144 where: short stacking energy: -211.570 Base-Backbone interact. energy: 1.172 local terms energy: -237.945782 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -878.069104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.069104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.469104 (E_RNA) where: Base-Base interactions energy: -500.521 where: short stacking energy: -215.037 Base-Backbone interact. energy: 3.090 local terms energy: -233.037652 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -850.537395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.537395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.937395 (E_RNA) where: Base-Base interactions energy: -479.889 where: short stacking energy: -207.222 Base-Backbone interact. energy: 0.062 local terms energy: -223.110027 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -812.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.623941 (E_RNA) where: Base-Base interactions energy: -465.568 where: short stacking energy: -174.563 Base-Backbone interact. energy: -1.230 local terms energy: -195.826249 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -727.844342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.844342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.444342 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -161.678 Base-Backbone interact. energy: 1.162 local terms energy: -212.300050 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1056.221040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.221040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.621040 (E_RNA) where: Base-Base interactions energy: -618.449 where: short stacking energy: -260.586 Base-Backbone interact. energy: -0.866 local terms energy: -289.305158 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -57.355 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1044.350125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.350125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.950125 (E_RNA) where: Base-Base interactions energy: -613.542 where: short stacking energy: -260.864 Base-Backbone interact. energy: 1.645 local terms energy: -283.052625 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -53.690 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -75.185 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -998.480659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.480659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.080659 (E_RNA) where: Base-Base interactions energy: -583.067 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.735 local terms energy: -265.278154 where: bonds (distance) C4'-P energy: -54.192 bonds (distance) P-C4' energy: -56.460 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -972.443526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.443526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.643526 (E_RNA) where: Base-Base interactions energy: -564.552 where: short stacking energy: -225.662 Base-Backbone interact. energy: -2.470 local terms energy: -259.621710 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -62.351 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -915.798637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.798637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.198637 (E_RNA) where: Base-Base interactions energy: -527.300 where: short stacking energy: -225.960 Base-Backbone interact. energy: -0.281 local terms energy: -240.617124 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -927.605836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.605836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.605836 (E_RNA) where: Base-Base interactions energy: -536.868 where: short stacking energy: -219.540 Base-Backbone interact. energy: -1.978 local terms energy: -253.760549 where: bonds (distance) C4'-P energy: -52.377 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -865.666816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.666816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.066816 (E_RNA) where: Base-Base interactions energy: -497.325 where: short stacking energy: -205.311 Base-Backbone interact. energy: -0.411 local terms energy: -220.330776 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -867.324482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.324482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.924482 (E_RNA) where: Base-Base interactions energy: -503.447 where: short stacking energy: -202.335 Base-Backbone interact. energy: -1.490 local terms energy: -212.986946 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -799.537147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.537147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.937147 (E_RNA) where: Base-Base interactions energy: -454.079 where: short stacking energy: -164.241 Base-Backbone interact. energy: -1.883 local terms energy: -195.975415 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -718.839290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.839290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639290 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -156.120 Base-Backbone interact. energy: 2.252 local terms energy: -176.255750 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: -142.200 (S_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: 337 Temperature: 0.900000 Total energy: -1066.710524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.710524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.510524 (E_RNA) where: Base-Base interactions energy: -627.175 where: short stacking energy: -272.902 Base-Backbone interact. energy: -0.001 local terms energy: -288.334398 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -77.326 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1042.356731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.356731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.156731 (E_RNA) where: Base-Base interactions energy: -609.573 where: short stacking energy: -254.194 Base-Backbone interact. energy: -0.344 local terms energy: -281.239193 where: bonds (distance) C4'-P energy: -55.967 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -68.806 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1016.325875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.325875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.525875 (E_RNA) where: Base-Base interactions energy: -583.203 where: short stacking energy: -241.607 Base-Backbone interact. energy: 1.610 local terms energy: -288.933410 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -54.735 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -49.630 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -972.788478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.788478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.588478 (E_RNA) where: Base-Base interactions energy: -563.921 where: short stacking energy: -239.957 Base-Backbone interact. energy: 0.967 local terms energy: -258.634136 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -57.270 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -946.392925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.392925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.992925 (E_RNA) where: Base-Base interactions energy: -533.167 where: short stacking energy: -227.577 Base-Backbone interact. energy: -1.829 local terms energy: -261.997196 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -66.252 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -900.517065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.517065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.917065 (E_RNA) where: Base-Base interactions energy: -524.169 where: short stacking energy: -223.454 Base-Backbone interact. energy: 2.394 local terms energy: -231.142907 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -889.208065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.208065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.608065 (E_RNA) where: Base-Base interactions energy: -535.713 where: short stacking energy: -206.733 Base-Backbone interact. energy: -0.209 local terms energy: -223.686580 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -54.106 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -813.764771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.764771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.364771 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -166.870 Base-Backbone interact. energy: 1.543 local terms energy: -222.994726 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -814.383423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.383423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.183423 (E_RNA) where: Base-Base interactions energy: -459.829 where: short stacking energy: -189.796 Base-Backbone interact. energy: 3.948 local terms energy: -216.302662 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -702.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.116397 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -160.399 Base-Backbone interact. energy: 1.018 local terms energy: -191.375090 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1043.312176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.312176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.512176 (E_RNA) where: Base-Base interactions energy: -608.243 where: short stacking energy: -258.820 Base-Backbone interact. energy: -0.504 local terms energy: -288.765328 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -77.572 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1066.439318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.439318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.239318 (E_RNA) where: Base-Base interactions energy: -636.863 where: short stacking energy: -255.774 Base-Backbone interact. energy: -0.957 local terms energy: -277.419089 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -996.010828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.010828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.410828 (E_RNA) where: Base-Base interactions energy: -570.200 where: short stacking energy: -226.945 Base-Backbone interact. energy: -0.323 local terms energy: -277.888239 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -971.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.890918 (E_RNA) where: Base-Base interactions energy: -569.114 where: short stacking energy: -245.298 Base-Backbone interact. energy: 0.233 local terms energy: -257.009923 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -959.664584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.664584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.264584 (E_RNA) where: Base-Base interactions energy: -552.698 where: short stacking energy: -229.334 Base-Backbone interact. energy: -0.982 local terms energy: -256.584121 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -894.997964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.997964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.797964 (E_RNA) where: Base-Base interactions energy: -506.377 where: short stacking energy: -202.202 Base-Backbone interact. energy: -0.304 local terms energy: -237.116119 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -906.728013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.728013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.528013 (E_RNA) where: Base-Base interactions energy: -554.586 where: short stacking energy: -214.408 Base-Backbone interact. energy: -0.023 local terms energy: -218.919791 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -829.714070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.714070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.114070 (E_RNA) where: Base-Base interactions energy: -464.016 where: short stacking energy: -191.556 Base-Backbone interact. energy: -0.432 local terms energy: -217.665715 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -843.780057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.780057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.380057 (E_RNA) where: Base-Base interactions energy: -480.928 where: short stacking energy: -177.037 Base-Backbone interact. energy: -1.499 local terms energy: -211.952267 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -54.205 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -687.952341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.952341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152341 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.794 local terms energy: -197.897653 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1049.815159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.815159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.615159 (E_RNA) where: Base-Base interactions energy: -617.502 where: short stacking energy: -251.874 Base-Backbone interact. energy: -3.348 local terms energy: -277.764558 where: bonds (distance) C4'-P energy: -52.540 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -58.520 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -72.998 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1014.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.910706 (E_RNA) where: Base-Base interactions energy: -582.852 where: short stacking energy: -225.614 Base-Backbone interact. energy: -1.407 local terms energy: -284.651324 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -65.787 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1013.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.466476 (E_RNA) where: Base-Base interactions energy: -578.124 where: short stacking energy: -253.774 Base-Backbone interact. energy: 0.134 local terms energy: -286.476219 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -56.097 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -988.107156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.107156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.907156 (E_RNA) where: Base-Base interactions energy: -575.487 where: short stacking energy: -251.314 Base-Backbone interact. energy: 1.628 local terms energy: -263.048758 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -73.212 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -954.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.637916 (E_RNA) where: Base-Base interactions energy: -561.189 where: short stacking energy: -223.534 Base-Backbone interact. energy: 1.842 local terms energy: -245.291296 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -63.978 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -910.615489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.615489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.615489 (E_RNA) where: Base-Base interactions energy: -561.827 where: short stacking energy: -217.705 Base-Backbone interact. energy: 6.570 local terms energy: -220.358570 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -847.431155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.431155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.031155 (E_RNA) where: Base-Base interactions energy: -476.552 where: short stacking energy: -192.602 Base-Backbone interact. energy: -0.914 local terms energy: -220.565348 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -58.933 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -846.863913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.863913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.463913 (E_RNA) where: Base-Base interactions energy: -481.685 where: short stacking energy: -186.643 Base-Backbone interact. energy: -0.945 local terms energy: -214.834655 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -55.967 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -859.612040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.612040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.412040 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -193.036 Base-Backbone interact. energy: -0.741 local terms energy: -226.426791 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -704.860864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.860864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860864 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.965 local terms energy: -196.829282 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1057.920322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.920322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.720322 (E_RNA) where: Base-Base interactions energy: -617.966 where: short stacking energy: -263.790 Base-Backbone interact. energy: 1.805 local terms energy: -290.558681 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1030.415288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.415288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.015288 (E_RNA) where: Base-Base interactions energy: -612.602 where: short stacking energy: -242.114 Base-Backbone interact. energy: -1.690 local terms energy: -266.723101 where: bonds (distance) C4'-P energy: -49.021 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1010.237777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.237777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.837777 (E_RNA) where: Base-Base interactions energy: -590.467 where: short stacking energy: -231.958 Base-Backbone interact. energy: -0.266 local terms energy: -270.104774 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -950.495849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.495849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.895849 (E_RNA) where: Base-Base interactions energy: -540.958 where: short stacking energy: -237.029 Base-Backbone interact. energy: -1.508 local terms energy: -260.429589 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -950.755847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.755847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.155847 (E_RNA) where: Base-Base interactions energy: -555.573 where: short stacking energy: -221.039 Base-Backbone interact. energy: -1.250 local terms energy: -246.333498 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -69.587 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -916.852290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.852290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.652290 (E_RNA) where: Base-Base interactions energy: -535.544 where: short stacking energy: -214.555 Base-Backbone interact. energy: -1.050 local terms energy: -247.058664 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -878.934595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.934595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.334595 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -206.940 Base-Backbone interact. energy: -0.644 local terms energy: -237.276536 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -824.816066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.816066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.616066 (E_RNA) where: Base-Base interactions energy: -458.290 where: short stacking energy: -176.236 Base-Backbone interact. energy: 0.146 local terms energy: -215.472297 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -863.326558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.326558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.326557 (E_RNA) where: Base-Base interactions energy: -492.835 where: short stacking energy: -208.172 Base-Backbone interact. energy: 0.016 local terms energy: -226.507177 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -680.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.187799 (E_RNA) where: Base-Base interactions energy: -383.333 where: short stacking energy: -143.895 Base-Backbone interact. energy: -1.790 local terms energy: -175.064598 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1039.348584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.348584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.148584 (E_RNA) where: Base-Base interactions energy: -595.341 where: short stacking energy: -256.790 Base-Backbone interact. energy: -0.935 local terms energy: -291.871756 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1014.780149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.780149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.180149 (E_RNA) where: Base-Base interactions energy: -607.714 where: short stacking energy: -245.933 Base-Backbone interact. energy: -0.485 local terms energy: -258.980801 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -56.405 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1015.590433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.590433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.790433 (E_RNA) where: Base-Base interactions energy: -583.511 where: short stacking energy: -248.322 Base-Backbone interact. energy: -0.921 local terms energy: -285.358471 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -75.761 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -989.475550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.475550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.275550 (E_RNA) where: Base-Base interactions energy: -572.427 where: short stacking energy: -242.363 Base-Backbone interact. energy: -0.793 local terms energy: -265.055464 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -937.599004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.599004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.999004 (E_RNA) where: Base-Base interactions energy: -540.356 where: short stacking energy: -234.132 Base-Backbone interact. energy: -0.278 local terms energy: -249.365012 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -46.274 flat angles P-C4'-P energy: -44.864 tors. eta vs tors. theta energy: -65.418 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -935.720510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.720510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.920510 (E_RNA) where: Base-Base interactions energy: -541.127 where: short stacking energy: -212.987 Base-Backbone interact. energy: -2.147 local terms energy: -255.646171 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -64.779 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -882.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.786350 (E_RNA) where: Base-Base interactions energy: -496.693 where: short stacking energy: -210.930 Base-Backbone interact. energy: 0.255 local terms energy: -240.349062 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -801.482938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.482938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.082938 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -165.509 Base-Backbone interact. energy: 0.203 local terms energy: -210.704101 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -846.418752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.418752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.218752 (E_RNA) where: Base-Base interactions energy: -482.765 where: short stacking energy: -194.800 Base-Backbone interact. energy: 0.223 local terms energy: -212.676822 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -705.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.845858 (E_RNA) where: Base-Base interactions energy: -385.680 where: short stacking energy: -166.145 Base-Backbone interact. energy: 2.810 local terms energy: -192.975897 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1056.030419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.030419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.630419 (E_RNA) where: Base-Base interactions energy: -617.348 where: short stacking energy: -275.014 Base-Backbone interact. energy: -0.757 local terms energy: -288.526016 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -62.193 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -79.230 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1019.288688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.288688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.488688 (E_RNA) where: Base-Base interactions energy: -589.522 where: short stacking energy: -250.096 Base-Backbone interact. energy: -1.674 local terms energy: -282.292630 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -56.267 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -70.463 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1018.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.168204 (E_RNA) where: Base-Base interactions energy: -613.193 where: short stacking energy: -251.540 Base-Backbone interact. energy: -0.369 local terms energy: -257.606487 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -996.707478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.707478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.907478 (E_RNA) where: Base-Base interactions energy: -585.226 where: short stacking energy: -263.230 Base-Backbone interact. energy: -0.417 local terms energy: -265.263623 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -84.127 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -922.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.303142 (E_RNA) where: Base-Base interactions energy: -556.059 where: short stacking energy: -209.778 Base-Backbone interact. energy: 4.047 local terms energy: -239.290617 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -910.764301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.764301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.364301 (E_RNA) where: Base-Base interactions energy: -502.777 where: short stacking energy: -197.477 Base-Backbone interact. energy: -1.439 local terms energy: -257.148622 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -859.161651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.161651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.761651 (E_RNA) where: Base-Base interactions energy: -469.740 where: short stacking energy: -198.112 Base-Backbone interact. energy: 0.917 local terms energy: -240.939002 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -61.624 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -56.071 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -824.779765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.779765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.979765 (E_RNA) where: Base-Base interactions energy: -475.679 where: short stacking energy: -182.224 Base-Backbone interact. energy: -1.386 local terms energy: -201.914655 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -838.769483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.769483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.969483 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -168.809 Base-Backbone interact. energy: -1.247 local terms energy: -227.724942 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -702.270605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.270605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070605 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.875 local terms energy: -191.419526 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -46.950 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1057.828260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.828260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.228260 (E_RNA) where: Base-Base interactions energy: -626.586 where: short stacking energy: -269.989 Base-Backbone interact. energy: -1.508 local terms energy: -282.134092 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -42.985 tors. eta vs tors. theta energy: -78.139 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1023.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.736432 (E_RNA) where: Base-Base interactions energy: -606.155 where: short stacking energy: -245.903 Base-Backbone interact. energy: -0.193 local terms energy: -269.387975 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -51.058 flat angles C4'-P-C4' energy: -58.238 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1006.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.615776 (E_RNA) where: Base-Base interactions energy: -579.691 where: short stacking energy: -246.461 Base-Backbone interact. energy: -0.558 local terms energy: -278.366743 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -80.682 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -986.513659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.513659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.913659 (E_RNA) where: Base-Base interactions energy: -575.942 where: short stacking energy: -228.515 Base-Backbone interact. energy: 1.167 local terms energy: -264.138211 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -932.861818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.861818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.461818 (E_RNA) where: Base-Base interactions energy: -557.709 where: short stacking energy: -226.452 Base-Backbone interact. energy: -0.972 local terms energy: -242.780497 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -47.920 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -908.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.798158 (E_RNA) where: Base-Base interactions energy: -516.988 where: short stacking energy: -217.235 Base-Backbone interact. energy: -0.580 local terms energy: -250.229906 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -62.800 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -874.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.334950 (E_RNA) where: Base-Base interactions energy: -497.643 where: short stacking energy: -193.822 Base-Backbone interact. energy: 1.034 local terms energy: -228.725865 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -875.043548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.043548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.443548 (E_RNA) where: Base-Base interactions energy: -508.038 where: short stacking energy: -182.755 Base-Backbone interact. energy: -0.897 local terms energy: -218.507895 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -821.964891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.964891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.364891 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -181.711 Base-Backbone interact. energy: 1.760 local terms energy: -215.832384 where: bonds (distance) C4'-P energy: -48.604 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -48.317 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -698.700195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.700195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.700195 (E_RNA) where: Base-Base interactions energy: -378.449 where: short stacking energy: -146.157 Base-Backbone interact. energy: -1.994 local terms energy: -192.257422 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1062.992992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.792992 (E_RNA) where: Base-Base interactions energy: -627.588 where: short stacking energy: -264.534 Base-Backbone interact. energy: -1.613 local terms energy: -282.592158 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -85.985 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1015.969201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.969201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.569201 (E_RNA) where: Base-Base interactions energy: -594.430 where: short stacking energy: -250.828 Base-Backbone interact. energy: -1.996 local terms energy: -270.142824 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -56.903 flat angles P-C4'-P energy: -35.832 tors. eta vs tors. theta energy: -71.515 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1002.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.516032 (E_RNA) where: Base-Base interactions energy: -574.090 where: short stacking energy: -219.479 Base-Backbone interact. energy: 0.710 local terms energy: -278.136208 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -995.124931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.124931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.924931 (E_RNA) where: Base-Base interactions energy: -576.797 where: short stacking energy: -241.807 Base-Backbone interact. energy: 1.254 local terms energy: -268.382145 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -39.448 tors. eta vs tors. theta energy: -79.091 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -935.476180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.476180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.276180 (E_RNA) where: Base-Base interactions energy: -552.827 where: short stacking energy: -230.335 Base-Backbone interact. energy: -1.018 local terms energy: -248.430380 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -893.540551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.540551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.940551 (E_RNA) where: Base-Base interactions energy: -492.372 where: short stacking energy: -191.419 Base-Backbone interact. energy: 0.539 local terms energy: -254.107724 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -56.088 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -865.893426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.893426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.693426 (E_RNA) where: Base-Base interactions energy: -487.616 where: short stacking energy: -191.347 Base-Backbone interact. energy: 0.723 local terms energy: -236.800720 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -60.700 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -836.090650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.090650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.490650 (E_RNA) where: Base-Base interactions energy: -476.963 where: short stacking energy: -205.671 Base-Backbone interact. energy: 2.365 local terms energy: -213.893210 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -763.005979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.005979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.405979 (E_RNA) where: Base-Base interactions energy: -412.604 where: short stacking energy: -179.084 Base-Backbone interact. energy: 4.688 local terms energy: -225.489884 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -749.805498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.805498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.805498 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.918 local terms energy: -195.388818 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1051.181099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.181099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.781099 (E_RNA) where: Base-Base interactions energy: -625.548 where: short stacking energy: -269.148 Base-Backbone interact. energy: -0.580 local terms energy: -275.653594 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -78.414 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1026.907581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.907581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.507581 (E_RNA) where: Base-Base interactions energy: -604.384 where: short stacking energy: -241.244 Base-Backbone interact. energy: -1.203 local terms energy: -271.920132 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -998.151432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.151432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.751432 (E_RNA) where: Base-Base interactions energy: -576.733 where: short stacking energy: -241.193 Base-Backbone interact. energy: -3.127 local terms energy: -268.891619 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -57.626 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -68.188 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -981.885248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.885248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.085248 (E_RNA) where: Base-Base interactions energy: -580.611 where: short stacking energy: -234.340 Base-Backbone interact. energy: -0.853 local terms energy: -263.620702 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -971.746923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.746923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.346923 (E_RNA) where: Base-Base interactions energy: -549.847 where: short stacking energy: -232.332 Base-Backbone interact. energy: 1.717 local terms energy: -274.216243 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -911.351650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.351650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.351650 (E_RNA) where: Base-Base interactions energy: -512.574 where: short stacking energy: -210.874 Base-Backbone interact. energy: 0.038 local terms energy: -254.815263 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -56.311 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -61.823 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -886.504296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.504296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.904296 (E_RNA) where: Base-Base interactions energy: -493.051 where: short stacking energy: -207.425 Base-Backbone interact. energy: -0.473 local terms energy: -245.380556 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -837.918157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.918157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.518157 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -175.767 Base-Backbone interact. energy: -1.955 local terms energy: -226.013691 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -742.024031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.024031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224031 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -167.939 Base-Backbone interact. energy: 0.883 local terms energy: -203.970784 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -747.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.815854 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -167.659 Base-Backbone interact. energy: -1.034 local terms energy: -211.529828 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1071.533354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.533354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.133354 (E_RNA) where: Base-Base interactions energy: -626.020 where: short stacking energy: -265.611 Base-Backbone interact. energy: -0.365 local terms energy: -295.748124 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -66.930 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1011.224106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.224106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.824106 (E_RNA) where: Base-Base interactions energy: -599.189 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.482 local terms energy: -262.152924 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -60.230 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1003.728170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.728170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.528170 (E_RNA) where: Base-Base interactions energy: -595.296 where: short stacking energy: -242.474 Base-Backbone interact. energy: 1.223 local terms energy: -258.454623 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -976.163068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.163068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.163068 (E_RNA) where: Base-Base interactions energy: -584.804 where: short stacking energy: -232.091 Base-Backbone interact. energy: -1.143 local terms energy: -255.215881 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -973.469618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.469618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.269618 (E_RNA) where: Base-Base interactions energy: -546.935 where: short stacking energy: -232.940 Base-Backbone interact. energy: -0.557 local terms energy: -274.777615 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -71.527 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -908.520405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.520405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.920405 (E_RNA) where: Base-Base interactions energy: -531.865 where: short stacking energy: -228.475 Base-Backbone interact. energy: -0.162 local terms energy: -228.893042 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -895.651936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.651936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.451936 (E_RNA) where: Base-Base interactions energy: -518.832 where: short stacking energy: -212.786 Base-Backbone interact. energy: 2.441 local terms energy: -228.061557 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -53.774 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -835.539675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.539675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.139675 (E_RNA) where: Base-Base interactions energy: -461.464 where: short stacking energy: -187.493 Base-Backbone interact. energy: -0.101 local terms energy: -224.574941 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -731.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.660456 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -165.646 Base-Backbone interact. energy: 0.542 local terms energy: -187.127547 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -33.661 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -754.411138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.411138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.011138 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.666 local terms energy: -213.224965 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1078.304189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.304189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.904189 (E_RNA) where: Base-Base interactions energy: -648.610 where: short stacking energy: -277.446 Base-Backbone interact. energy: -1.642 local terms energy: -278.652151 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -83.251 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1022.070749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.070749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.870749 (E_RNA) where: Base-Base interactions energy: -595.267 where: short stacking energy: -246.228 Base-Backbone interact. energy: 0.019 local terms energy: -275.623036 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -73.860 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -986.745136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.745136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.545136 (E_RNA) where: Base-Base interactions energy: -587.190 where: short stacking energy: -262.622 Base-Backbone interact. energy: -0.464 local terms energy: -247.890364 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -45.561 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -948.687923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.687923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.287923 (E_RNA) where: Base-Base interactions energy: -539.252 where: short stacking energy: -239.147 Base-Backbone interact. energy: 1.172 local terms energy: -261.208126 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -942.313291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.313291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.313291 (E_RNA) where: Base-Base interactions energy: -555.635 where: short stacking energy: -216.403 Base-Backbone interact. energy: 2.659 local terms energy: -254.336666 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -898.977701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.977701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.577701 (E_RNA) where: Base-Base interactions energy: -519.496 where: short stacking energy: -225.590 Base-Backbone interact. energy: 2.457 local terms energy: -232.538799 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -55.543 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -876.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.614565 (E_RNA) where: Base-Base interactions energy: -487.138 where: short stacking energy: -192.694 Base-Backbone interact. energy: 0.196 local terms energy: -239.672710 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -43.281 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -824.449463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.449463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.849463 (E_RNA) where: Base-Base interactions energy: -457.581 where: short stacking energy: -179.198 Base-Backbone interact. energy: -0.729 local terms energy: -218.539548 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -752.779622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.779622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.379622 (E_RNA) where: Base-Base interactions energy: -399.398 where: short stacking energy: -179.710 Base-Backbone interact. energy: -0.518 local terms energy: -230.464161 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -736.894985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.894985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094985 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -161.028 Base-Backbone interact. energy: 2.187 local terms energy: -200.957020 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1041.214679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.214679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.814679 (E_RNA) where: Base-Base interactions energy: -603.819 where: short stacking energy: -256.771 Base-Backbone interact. energy: -1.972 local terms energy: -286.024204 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -79.498 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1039.224956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.224956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.024956 (E_RNA) where: Base-Base interactions energy: -606.011 where: short stacking energy: -253.230 Base-Backbone interact. energy: -1.340 local terms energy: -289.673675 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: -142.200 (S_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: 348 Temperature: 1.000000 Total energy: -976.336371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.336371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.536371 (E_RNA) where: Base-Base interactions energy: -559.923 where: short stacking energy: -234.144 Base-Backbone interact. energy: -0.555 local terms energy: -270.058745 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -949.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.075644 (E_RNA) where: Base-Base interactions energy: -556.065 where: short stacking energy: -236.642 Base-Backbone interact. energy: 3.339 local terms energy: -247.349641 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -924.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.301768 (E_RNA) where: Base-Base interactions energy: -560.742 where: short stacking energy: -221.601 Base-Backbone interact. energy: -1.564 local terms energy: -237.994920 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -39.261 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -900.125337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.125337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.725337 (E_RNA) where: Base-Base interactions energy: -509.610 where: short stacking energy: -218.524 Base-Backbone interact. energy: -1.073 local terms energy: -240.042675 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -870.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.648550 (E_RNA) where: Base-Base interactions energy: -490.504 where: short stacking energy: -200.983 Base-Backbone interact. energy: 1.803 local terms energy: -233.947677 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -804.784863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.784863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.184863 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.543 local terms energy: -225.780253 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -732.740032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.740032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140032 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -167.273 Base-Backbone interact. energy: 0.259 local terms energy: -200.377672 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -673.287002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.287002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.487002 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -161.915 Base-Backbone interact. energy: -1.875 local terms energy: -188.344112 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1050.073716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.073716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.873716 (E_RNA) where: Base-Base interactions energy: -613.803 where: short stacking energy: -259.609 Base-Backbone interact. energy: -0.704 local terms energy: -284.366905 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -59.584 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -77.693 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1043.621597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.621597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.021597 (E_RNA) where: Base-Base interactions energy: -625.146 where: short stacking energy: -282.206 Base-Backbone interact. energy: 1.089 local terms energy: -271.965314 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -44.202 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -85.869 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -984.408550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.408550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.008550 (E_RNA) where: Base-Base interactions energy: -565.554 where: short stacking energy: -233.759 Base-Backbone interact. energy: -0.672 local terms energy: -268.782108 where: bonds (distance) C4'-P energy: -54.198 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -61.348 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -956.212004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.212004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.012004 (E_RNA) where: Base-Base interactions energy: -524.830 where: short stacking energy: -223.299 Base-Backbone interact. energy: -1.701 local terms energy: -278.481666 where: bonds (distance) C4'-P energy: -56.957 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -933.644656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.644656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.444656 (E_RNA) where: Base-Base interactions energy: -554.528 where: short stacking energy: -202.768 Base-Backbone interact. energy: 0.004 local terms energy: -245.920221 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -912.713010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.713010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.913010 (E_RNA) where: Base-Base interactions energy: -528.730 where: short stacking energy: -217.441 Base-Backbone interact. energy: -0.769 local terms energy: -237.414149 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -891.811428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.811428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.211428 (E_RNA) where: Base-Base interactions energy: -516.630 where: short stacking energy: -208.551 Base-Backbone interact. energy: -0.396 local terms energy: -227.185913 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -786.912124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.912124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.512124 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -172.817 Base-Backbone interact. energy: -1.260 local terms energy: -199.389554 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: -140.400 (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: 349 Temperature: 1.300000 Total energy: -737.041948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.041948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641948 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -165.922 Base-Backbone interact. energy: -1.002 local terms energy: -194.531618 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -676.460720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.460720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460720 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -143.301 Base-Backbone interact. energy: 2.483 local terms energy: -171.800041 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1059.058072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.058072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.658072 (E_RNA) where: Base-Base interactions energy: -617.399 where: short stacking energy: -243.170 Base-Backbone interact. energy: -0.647 local terms energy: -291.612066 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -80.384 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1058.848300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.848300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.448300 (E_RNA) where: Base-Base interactions energy: -628.562 where: short stacking energy: -274.449 Base-Backbone interact. energy: -0.233 local terms energy: -280.652648 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -62.486 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -77.977 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -970.981631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.981631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.581631 (E_RNA) where: Base-Base interactions energy: -575.475 where: short stacking energy: -231.603 Base-Backbone interact. energy: -0.096 local terms energy: -246.010818 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -970.599857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.599857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.399857 (E_RNA) where: Base-Base interactions energy: -560.936 where: short stacking energy: -219.809 Base-Backbone interact. energy: 0.636 local terms energy: -259.099899 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -938.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.245190 (E_RNA) where: Base-Base interactions energy: -535.485 where: short stacking energy: -220.644 Base-Backbone interact. energy: -1.945 local terms energy: -253.815389 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -938.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.646024 (E_RNA) where: Base-Base interactions energy: -564.018 where: short stacking energy: -225.332 Base-Backbone interact. energy: 1.229 local terms energy: -240.856742 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -893.822477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.822477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.222477 (E_RNA) where: Base-Base interactions energy: -509.667 where: short stacking energy: -200.382 Base-Backbone interact. energy: 0.364 local terms energy: -236.919127 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -819.031268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.031268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.031268 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -173.308 Base-Backbone interact. energy: -1.816 local terms energy: -222.870902 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -41.772 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -144.000 (S_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: 350 Temperature: 1.300000 Total energy: -675.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016853 (E_RNA) where: Base-Base interactions energy: -342.544 where: short stacking energy: -133.949 Base-Backbone interact. energy: 1.299 local terms energy: -213.772209 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -717.471880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.471880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.871880 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -160.929 Base-Backbone interact. energy: 0.276 local terms energy: -205.549479 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1062.221383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.221383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.821383 (E_RNA) where: Base-Base interactions energy: -627.597 where: short stacking energy: -266.608 Base-Backbone interact. energy: -1.248 local terms energy: -283.976597 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -79.678 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1050.458270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.458270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.258270 (E_RNA) where: Base-Base interactions energy: -613.686 where: short stacking energy: -259.519 Base-Backbone interact. energy: 1.170 local terms energy: -286.741960 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -53.298 flat angles C4'-P-C4' energy: -62.635 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -72.387 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1000.851691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.851691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.251691 (E_RNA) where: Base-Base interactions energy: -583.701 where: short stacking energy: -236.185 Base-Backbone interact. energy: -0.326 local terms energy: -269.224227 where: bonds (distance) C4'-P energy: -50.924 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -969.434410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.434410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.034410 (E_RNA) where: Base-Base interactions energy: -574.567 where: short stacking energy: -236.176 Base-Backbone interact. energy: -0.250 local terms energy: -245.217171 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -56.443 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -913.746781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.746781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.146781 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -196.475 Base-Backbone interact. energy: 1.363 local terms energy: -248.168179 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -883.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.838082 (E_RNA) where: Base-Base interactions energy: -498.715 where: short stacking energy: -202.990 Base-Backbone interact. energy: -1.819 local terms energy: -231.303942 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -911.550559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.550559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.750559 (E_RNA) where: Base-Base interactions energy: -557.542 where: short stacking energy: -203.959 Base-Backbone interact. energy: -1.734 local terms energy: -215.473830 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -835.185299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.185299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.785299 (E_RNA) where: Base-Base interactions energy: -479.092 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.169 local terms energy: -206.524599 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -727.268415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.268415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868415 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -175.839 Base-Backbone interact. energy: 1.040 local terms energy: -175.815998 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -751.300183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.700183 (E_RNA) where: Base-Base interactions energy: -426.418 where: short stacking energy: -186.420 Base-Backbone interact. energy: -2.517 local terms energy: -192.765332 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1063.060838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.060838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.860838 (E_RNA) where: Base-Base interactions energy: -631.861 where: short stacking energy: -265.221 Base-Backbone interact. energy: 0.238 local terms energy: -280.237579 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -63.351 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1047.926328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.926328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.526328 (E_RNA) where: Base-Base interactions energy: -603.143 where: short stacking energy: -270.442 Base-Backbone interact. energy: -1.878 local terms energy: -293.505018 where: bonds (distance) C4'-P energy: -59.166 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -989.193072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.193072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.393072 (E_RNA) where: Base-Base interactions energy: -581.602 where: short stacking energy: -238.774 Base-Backbone interact. energy: -1.047 local terms energy: -260.744009 where: bonds (distance) C4'-P energy: -56.124 bonds (distance) P-C4' energy: -44.583 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -991.383174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.383174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.583174 (E_RNA) where: Base-Base interactions energy: -586.871 where: short stacking energy: -246.431 Base-Backbone interact. energy: -0.800 local terms energy: -257.911761 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -904.082176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.082176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.882176 (E_RNA) where: Base-Base interactions energy: -522.568 where: short stacking energy: -221.793 Base-Backbone interact. energy: 1.292 local terms energy: -231.606497 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -901.986857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.986857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.186857 (E_RNA) where: Base-Base interactions energy: -520.493 where: short stacking energy: -207.982 Base-Backbone interact. energy: -1.296 local terms energy: -234.397749 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -53.316 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -886.379163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.379163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.379163 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -206.878 Base-Backbone interact. energy: 0.080 local terms energy: -215.972449 where: bonds (distance) C4'-P energy: -51.600 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -47.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -832.994252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.994252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.594252 (E_RNA) where: Base-Base interactions energy: -470.319 where: short stacking energy: -187.104 Base-Backbone interact. energy: 0.386 local terms energy: -213.660627 where: bonds (distance) C4'-P energy: -52.848 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -717.475672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.475672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875672 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -147.958 Base-Backbone interact. energy: -0.705 local terms energy: -193.683181 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -686.172317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.172317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172317 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -147.349 Base-Backbone interact. energy: 3.621 local terms energy: -189.001850 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1049.753809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.753809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.153809 (E_RNA) where: Base-Base interactions energy: -631.722 where: short stacking energy: -259.036 Base-Backbone interact. energy: -0.940 local terms energy: -269.491528 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -76.250 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1032.863847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.863847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.663847 (E_RNA) where: Base-Base interactions energy: -598.346 where: short stacking energy: -253.536 Base-Backbone interact. energy: -1.416 local terms energy: -281.901654 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -75.566 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1007.668375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.668375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.468375 (E_RNA) where: Base-Base interactions energy: -596.288 where: short stacking energy: -246.241 Base-Backbone interact. energy: 2.003 local terms energy: -262.183293 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -51.689 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -73.062 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -964.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.677269 (E_RNA) where: Base-Base interactions energy: -546.776 where: short stacking energy: -223.945 Base-Backbone interact. energy: -1.054 local terms energy: -266.846813 where: bonds (distance) C4'-P energy: -54.766 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -64.932 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -906.904175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.904175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.904175 (E_RNA) where: Base-Base interactions energy: -522.455 where: short stacking energy: -221.927 Base-Backbone interact. energy: 2.344 local terms energy: -242.793893 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -937.093589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.093589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.693589 (E_RNA) where: Base-Base interactions energy: -529.987 where: short stacking energy: -218.881 Base-Backbone interact. energy: -0.898 local terms energy: -256.808192 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -39.503 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -894.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.390961 (E_RNA) where: Base-Base interactions energy: -524.414 where: short stacking energy: -205.397 Base-Backbone interact. energy: -1.044 local terms energy: -231.932917 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -38.753 tors. eta vs tors. theta energy: -54.150 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -850.986532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.986532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.986532 (E_RNA) where: Base-Base interactions energy: -479.275 where: short stacking energy: -195.297 Base-Backbone interact. energy: -0.386 local terms energy: -227.326245 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -51.472 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -684.240258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.240258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.440258 (E_RNA) where: Base-Base interactions energy: -371.006 where: short stacking energy: -151.426 Base-Backbone interact. energy: 2.540 local terms energy: -196.975029 where: bonds (distance) C4'-P energy: -54.011 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -703.709414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.709414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.509414 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -161.402 Base-Backbone interact. energy: 2.356 local terms energy: -196.693936 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1064.635267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.635267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.235267 (E_RNA) where: Base-Base interactions energy: -620.244 where: short stacking energy: -265.728 Base-Backbone interact. energy: 0.562 local terms energy: -295.552423 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1030.620604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.620604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.420604 (E_RNA) where: Base-Base interactions energy: -624.370 where: short stacking energy: -250.147 Base-Backbone interact. energy: -2.333 local terms energy: -252.717024 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -74.825 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1007.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.181275 (E_RNA) where: Base-Base interactions energy: -591.984 where: short stacking energy: -235.252 Base-Backbone interact. energy: 0.530 local terms energy: -266.727649 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -69.592 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -991.663393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.663393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.263393 (E_RNA) where: Base-Base interactions energy: -576.821 where: short stacking energy: -236.314 Base-Backbone interact. energy: -0.354 local terms energy: -265.088567 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -53.978 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -73.047 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -937.842448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.842448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.842448 (E_RNA) where: Base-Base interactions energy: -543.552 where: short stacking energy: -218.702 Base-Backbone interact. energy: -0.371 local terms energy: -249.919816 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -871.914005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.914005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.914005 (E_RNA) where: Base-Base interactions energy: -487.330 where: short stacking energy: -203.825 Base-Backbone interact. energy: -0.662 local terms energy: -239.921098 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -897.548313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.548313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.148313 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -215.477 Base-Backbone interact. energy: 5.596 local terms energy: -241.116301 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -839.897236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.897236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.097236 (E_RNA) where: Base-Base interactions energy: -462.670 where: short stacking energy: -180.362 Base-Backbone interact. energy: 0.528 local terms energy: -231.954359 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -709.526210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.526210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126210 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -155.929 Base-Backbone interact. energy: -1.780 local terms energy: -198.328173 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -661.474561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.474561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274561 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -144.355 Base-Backbone interact. energy: -2.467 local terms energy: -195.854929 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1067.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.264339 (E_RNA) where: Base-Base interactions energy: -615.695 where: short stacking energy: -284.291 Base-Backbone interact. energy: 0.067 local terms energy: -302.635872 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1017.678757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.678757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.078757 (E_RNA) where: Base-Base interactions energy: -600.272 where: short stacking energy: -246.162 Base-Backbone interact. energy: -1.011 local terms energy: -268.795233 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -58.636 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1012.497775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.497775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.097775 (E_RNA) where: Base-Base interactions energy: -591.744 where: short stacking energy: -256.060 Base-Backbone interact. energy: 0.321 local terms energy: -271.675143 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -74.309 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -996.250198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.250198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.050198 (E_RNA) where: Base-Base interactions energy: -572.689 where: short stacking energy: -242.354 Base-Backbone interact. energy: -1.253 local terms energy: -271.107793 where: bonds (distance) C4'-P energy: -49.846 bonds (distance) P-C4' energy: -57.502 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -951.106963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.106963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.506963 (E_RNA) where: Base-Base interactions energy: -558.177 where: short stacking energy: -226.696 Base-Backbone interact. energy: 1.900 local terms energy: -247.229603 where: bonds (distance) C4'-P energy: -50.736 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -912.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.903855 (E_RNA) where: Base-Base interactions energy: -542.171 where: short stacking energy: -221.579 Base-Backbone interact. energy: 1.993 local terms energy: -238.726040 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -57.524 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -868.854127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.654127 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -208.073 Base-Backbone interact. energy: -0.472 local terms energy: -209.102899 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -836.430947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.430947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.830947 (E_RNA) where: Base-Base interactions energy: -462.817 where: short stacking energy: -175.801 Base-Backbone interact. energy: 0.973 local terms energy: -226.986225 where: bonds (distance) C4'-P energy: -51.903 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -725.975605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.975605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.175605 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -154.893 Base-Backbone interact. energy: -1.137 local terms energy: -210.961346 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -675.878555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.878555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278555 (E_RNA) where: Base-Base interactions energy: -349.939 where: short stacking energy: -145.276 Base-Backbone interact. energy: 0.263 local terms energy: -214.601976 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1057.870364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.870364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.270364 (E_RNA) where: Base-Base interactions energy: -615.093 where: short stacking energy: -263.653 Base-Backbone interact. energy: -0.663 local terms energy: -294.515251 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -58.759 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1028.698095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.698095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.098095 (E_RNA) where: Base-Base interactions energy: -613.250 where: short stacking energy: -240.637 Base-Backbone interact. energy: -0.860 local terms energy: -266.987882 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -992.127094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.127094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.927094 (E_RNA) where: Base-Base interactions energy: -584.061 where: short stacking energy: -243.555 Base-Backbone interact. energy: 0.657 local terms energy: -257.523510 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -981.250767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.250767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.050767 (E_RNA) where: Base-Base interactions energy: -571.272 where: short stacking energy: -237.133 Base-Backbone interact. energy: -0.917 local terms energy: -257.861623 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -935.140768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.140768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.340768 (E_RNA) where: Base-Base interactions energy: -548.838 where: short stacking energy: -222.288 Base-Backbone interact. energy: -0.342 local terms energy: -249.161157 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -934.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.068808 (E_RNA) where: Base-Base interactions energy: -537.020 where: short stacking energy: -211.408 Base-Backbone interact. energy: -1.818 local terms energy: -248.230482 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -911.510363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.510363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.910363 (E_RNA) where: Base-Base interactions energy: -529.812 where: short stacking energy: -237.899 Base-Backbone interact. energy: -0.570 local terms energy: -233.528316 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -846.220660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.220660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.420660 (E_RNA) where: Base-Base interactions energy: -474.789 where: short stacking energy: -184.675 Base-Backbone interact. energy: -0.937 local terms energy: -224.695350 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -708.761370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.761370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161370 (E_RNA) where: Base-Base interactions energy: -372.950 where: short stacking energy: -157.799 Base-Backbone interact. energy: 0.153 local terms energy: -215.365008 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -644.188332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.188332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788332 (E_RNA) where: Base-Base interactions energy: -345.960 where: short stacking energy: -126.444 Base-Backbone interact. energy: 0.496 local terms energy: -176.324118 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1070.750900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.750900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.350900 (E_RNA) where: Base-Base interactions energy: -632.497 where: short stacking energy: -275.534 Base-Backbone interact. energy: -0.306 local terms energy: -288.547786 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -83.690 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1016.986482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.986482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.386482 (E_RNA) where: Base-Base interactions energy: -590.429 where: short stacking energy: -242.998 Base-Backbone interact. energy: -1.679 local terms energy: -277.278085 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -68.586 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1020.880905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.880905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.280905 (E_RNA) where: Base-Base interactions energy: -586.877 where: short stacking energy: -252.540 Base-Backbone interact. energy: 0.322 local terms energy: -286.726338 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -74.621 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -991.244704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.244704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.044704 (E_RNA) where: Base-Base interactions energy: -562.763 where: short stacking energy: -244.237 Base-Backbone interact. energy: 0.571 local terms energy: -277.853163 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -51.968 flat angles C4'-P-C4' energy: -56.813 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -77.634 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -947.398876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.398876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.598876 (E_RNA) where: Base-Base interactions energy: -564.660 where: short stacking energy: -221.387 Base-Backbone interact. energy: 0.982 local terms energy: -246.921102 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -51.155 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -919.673892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.673892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.873892 (E_RNA) where: Base-Base interactions energy: -554.328 where: short stacking energy: -231.223 Base-Backbone interact. energy: -1.781 local terms energy: -217.764790 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -59.483 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -886.409619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.409619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.609619 (E_RNA) where: Base-Base interactions energy: -502.442 where: short stacking energy: -197.757 Base-Backbone interact. energy: 2.035 local terms energy: -240.201852 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -60.015 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -861.441102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.441102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.041102 (E_RNA) where: Base-Base interactions energy: -488.497 where: short stacking energy: -199.376 Base-Backbone interact. energy: -1.431 local terms energy: -222.113514 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -56.659 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -707.808777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.808777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208777 (E_RNA) where: Base-Base interactions energy: -377.639 where: short stacking energy: -164.069 Base-Backbone interact. energy: -1.052 local terms energy: -208.517465 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -665.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376491 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -144.994 Base-Backbone interact. energy: 1.518 local terms energy: -157.080540 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1068.628259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.628259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.428259 (E_RNA) where: Base-Base interactions energy: -623.329 where: short stacking energy: -280.750 Base-Backbone interact. energy: -0.952 local terms energy: -293.147195 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -85.347 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1016.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.904576 (E_RNA) where: Base-Base interactions energy: -589.537 where: short stacking energy: -251.933 Base-Backbone interact. energy: -0.536 local terms energy: -276.831987 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -71.104 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1019.243672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.243672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.843672 (E_RNA) where: Base-Base interactions energy: -607.168 where: short stacking energy: -263.378 Base-Backbone interact. energy: 0.376 local terms energy: -263.051563 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -978.038912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.038912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.438912 (E_RNA) where: Base-Base interactions energy: -569.609 where: short stacking energy: -252.692 Base-Backbone interact. energy: -0.457 local terms energy: -260.373199 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -967.335436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.335436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.135436 (E_RNA) where: Base-Base interactions energy: -585.038 where: short stacking energy: -236.309 Base-Backbone interact. energy: -2.155 local terms energy: -246.942240 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -909.113653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.113653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.313653 (E_RNA) where: Base-Base interactions energy: -522.343 where: short stacking energy: -213.958 Base-Backbone interact. energy: -0.231 local terms energy: -240.739748 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -50.860 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -59.647 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -859.133561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.133561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.933561 (E_RNA) where: Base-Base interactions energy: -476.385 where: short stacking energy: -209.598 Base-Backbone interact. energy: -1.660 local terms energy: -229.888383 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -843.444057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.444057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.644057 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -185.080 Base-Backbone interact. energy: -0.387 local terms energy: -219.145544 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -695.124429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.124429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524429 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -160.888 Base-Backbone interact. energy: -1.306 local terms energy: -159.009123 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -699.763428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.763428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.963428 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -162.172 Base-Backbone interact. energy: 1.247 local terms energy: -195.947120 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1052.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.825626 (E_RNA) where: Base-Base interactions energy: -614.337 where: short stacking energy: -266.272 Base-Backbone interact. energy: -1.025 local terms energy: -289.464015 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -56.801 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -88.182 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1022.375386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.175386 (E_RNA) where: Base-Base interactions energy: -592.310 where: short stacking energy: -253.673 Base-Backbone interact. energy: -0.592 local terms energy: -278.273133 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -71.588 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -999.741490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.741490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.541490 (E_RNA) where: Base-Base interactions energy: -576.621 where: short stacking energy: -261.448 Base-Backbone interact. energy: 0.578 local terms energy: -272.498089 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -78.335 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -987.523528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.523528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.123528 (E_RNA) where: Base-Base interactions energy: -564.763 where: short stacking energy: -247.958 Base-Backbone interact. energy: -1.489 local terms energy: -271.871853 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -66.178 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -964.402825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.402825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.402825 (E_RNA) where: Base-Base interactions energy: -580.714 where: short stacking energy: -244.347 Base-Backbone interact. energy: -1.943 local terms energy: -246.746073 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -55.598 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -914.644842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.644842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.844842 (E_RNA) where: Base-Base interactions energy: -509.455 where: short stacking energy: -213.558 Base-Backbone interact. energy: -0.724 local terms energy: -258.665838 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -869.294021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.294021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.894021 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -200.165 Base-Backbone interact. energy: 1.802 local terms energy: -234.452198 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -51.334 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -832.624813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.624813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.624813 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -202.814 Base-Backbone interact. energy: -0.671 local terms energy: -197.906515 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -718.323250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.323250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.723250 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -159.276 Base-Backbone interact. energy: -1.245 local terms energy: -198.191304 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -734.648402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.648402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.048402 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.702 local terms energy: -185.214826 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1039.480335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.480335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.280335 (E_RNA) where: Base-Base interactions energy: -604.888 where: short stacking energy: -269.163 Base-Backbone interact. energy: -0.814 local terms energy: -282.578500 where: bonds (distance) C4'-P energy: -50.574 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -80.903 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1003.880881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.880881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.480881 (E_RNA) where: Base-Base interactions energy: -572.985 where: short stacking energy: -264.096 Base-Backbone interact. energy: -0.567 local terms energy: -280.929281 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -75.005 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1003.426013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.426013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.826013 (E_RNA) where: Base-Base interactions energy: -591.474 where: short stacking energy: -255.438 Base-Backbone interact. energy: 2.021 local terms energy: -266.373043 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -975.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.473595 (E_RNA) where: Base-Base interactions energy: -553.124 where: short stacking energy: -236.104 Base-Backbone interact. energy: -1.763 local terms energy: -271.586711 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -71.544 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -922.623598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.623598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.223598 (E_RNA) where: Base-Base interactions energy: -523.036 where: short stacking energy: -219.713 Base-Backbone interact. energy: -1.749 local terms energy: -248.438695 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -946.974252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.974252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.574252 (E_RNA) where: Base-Base interactions energy: -572.887 where: short stacking energy: -230.583 Base-Backbone interact. energy: -1.232 local terms energy: -241.454815 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -61.534 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -871.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.902324 (E_RNA) where: Base-Base interactions energy: -494.696 where: short stacking energy: -205.813 Base-Backbone interact. energy: 2.797 local terms energy: -228.003447 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -846.786570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.786570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.986570 (E_RNA) where: Base-Base interactions energy: -478.951 where: short stacking energy: -192.474 Base-Backbone interact. energy: 1.344 local terms energy: -223.379796 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -706.835749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035749 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -151.084 Base-Backbone interact. energy: -1.369 local terms energy: -201.723547 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -52.180 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -714.891421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.891421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691421 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -153.820 Base-Backbone interact. energy: -1.530 local terms energy: -197.079660 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1046.192370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.192370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.792370 (E_RNA) where: Base-Base interactions energy: -602.450 where: short stacking energy: -252.355 Base-Backbone interact. energy: -1.172 local terms energy: -293.170765 where: bonds (distance) C4'-P energy: -57.782 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -77.792 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1015.156041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.156041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.956041 (E_RNA) where: Base-Base interactions energy: -568.867 where: short stacking energy: -257.659 Base-Backbone interact. energy: -0.894 local terms energy: -294.194899 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -53.987 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1008.403765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.403765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.803765 (E_RNA) where: Base-Base interactions energy: -596.673 where: short stacking energy: -258.592 Base-Backbone interact. energy: 0.496 local terms energy: -264.626484 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -53.997 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -934.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.129898 (E_RNA) where: Base-Base interactions energy: -545.038 where: short stacking energy: -231.339 Base-Backbone interact. energy: -1.476 local terms energy: -240.616425 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -954.981556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.981556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.781556 (E_RNA) where: Base-Base interactions energy: -549.729 where: short stacking energy: -219.641 Base-Backbone interact. energy: 1.557 local terms energy: -255.609739 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -909.532335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.532335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.332335 (E_RNA) where: Base-Base interactions energy: -536.885 where: short stacking energy: -210.171 Base-Backbone interact. energy: -0.041 local terms energy: -239.406617 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -56.030 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -865.608157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.608157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.008157 (E_RNA) where: Base-Base interactions energy: -486.751 where: short stacking energy: -198.715 Base-Backbone interact. energy: -1.071 local terms energy: -230.185976 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -851.631086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.631086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.231086 (E_RNA) where: Base-Base interactions energy: -486.462 where: short stacking energy: -201.910 Base-Backbone interact. energy: 0.081 local terms energy: -215.850294 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -699.872209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.872209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872209 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.563 local terms energy: -184.228811 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -55.770 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -681.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337895 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -146.932 Base-Backbone interact. energy: 4.192 local terms energy: -190.771445 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1046.013693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.013693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.813693 (E_RNA) where: Base-Base interactions energy: -610.618 where: short stacking energy: -258.883 Base-Backbone interact. energy: -0.858 local terms energy: -283.337148 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -78.058 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1041.506112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.506112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.106112 (E_RNA) where: Base-Base interactions energy: -602.453 where: short stacking energy: -263.877 Base-Backbone interact. energy: 0.051 local terms energy: -289.704458 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -59.121 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -78.789 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1016.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.630446 (E_RNA) where: Base-Base interactions energy: -590.591 where: short stacking energy: -264.969 Base-Backbone interact. energy: -1.162 local terms energy: -280.877230 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -74.445 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -961.761367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.761367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.961367 (E_RNA) where: Base-Base interactions energy: -549.801 where: short stacking energy: -252.963 Base-Backbone interact. energy: -0.321 local terms energy: -265.839127 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -928.397528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.397528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.197528 (E_RNA) where: Base-Base interactions energy: -552.168 where: short stacking energy: -210.141 Base-Backbone interact. energy: -2.080 local terms energy: -240.950189 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -906.569268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.569268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.369268 (E_RNA) where: Base-Base interactions energy: -497.497 where: short stacking energy: -195.583 Base-Backbone interact. energy: -0.997 local terms energy: -256.875148 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -62.224 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -874.571248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.571248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.171248 (E_RNA) where: Base-Base interactions energy: -497.729 where: short stacking energy: -206.429 Base-Backbone interact. energy: -1.976 local terms energy: -225.466272 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -840.981667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.981667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.381667 (E_RNA) where: Base-Base interactions energy: -476.005 where: short stacking energy: -185.343 Base-Backbone interact. energy: 1.809 local terms energy: -219.185930 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -681.519646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.519646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119646 (E_RNA) where: Base-Base interactions energy: -357.342 where: short stacking energy: -151.408 Base-Backbone interact. energy: -1.530 local terms energy: -200.248160 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -694.507519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.507519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707519 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.787 local terms energy: -188.985398 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1037.728469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.728469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.528469 (E_RNA) where: Base-Base interactions energy: -607.201 where: short stacking energy: -250.598 Base-Backbone interact. energy: -0.827 local terms energy: -278.500700 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -73.552 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1020.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.019000 (E_RNA) where: Base-Base interactions energy: -601.537 where: short stacking energy: -248.652 Base-Backbone interact. energy: 1.693 local terms energy: -273.175650 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -59.521 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1005.775956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.775956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.175956 (E_RNA) where: Base-Base interactions energy: -593.485 where: short stacking energy: -253.038 Base-Backbone interact. energy: -0.887 local terms energy: -263.803576 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -74.697 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -974.824818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.824818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.624818 (E_RNA) where: Base-Base interactions energy: -574.357 where: short stacking energy: -265.904 Base-Backbone interact. energy: 0.932 local terms energy: -259.200593 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -975.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.890944 (E_RNA) where: Base-Base interactions energy: -593.402 where: short stacking energy: -245.046 Base-Backbone interact. energy: -2.138 local terms energy: -245.350318 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -58.442 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -910.882146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.882146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.482146 (E_RNA) where: Base-Base interactions energy: -532.863 where: short stacking energy: -236.383 Base-Backbone interact. energy: -0.372 local terms energy: -228.246705 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -887.448643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.448643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.048643 (E_RNA) where: Base-Base interactions energy: -510.888 where: short stacking energy: -209.616 Base-Backbone interact. energy: -0.555 local terms energy: -226.605021 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -856.795852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.795852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.995852 (E_RNA) where: Base-Base interactions energy: -480.566 where: short stacking energy: -193.019 Base-Backbone interact. energy: -0.444 local terms energy: -229.985929 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -57.989 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -705.252729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.252729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.652729 (E_RNA) where: Base-Base interactions energy: -368.407 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.119 local terms energy: -216.364984 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -60.499 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -742.292429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.292429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.892429 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.619 local terms energy: -220.116894 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1031.606593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.606593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.406593 (E_RNA) where: Base-Base interactions energy: -594.047 where: short stacking energy: -266.009 Base-Backbone interact. energy: -0.766 local terms energy: -285.593966 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -56.060 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1029.528617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.528617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.728617 (E_RNA) where: Base-Base interactions energy: -586.137 where: short stacking energy: -253.000 Base-Backbone interact. energy: -0.380 local terms energy: -297.211895 where: bonds (distance) C4'-P energy: -56.837 bonds (distance) P-C4' energy: -60.830 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1024.344265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.344265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.744265 (E_RNA) where: Base-Base interactions energy: -602.409 where: short stacking energy: -258.145 Base-Backbone interact. energy: -2.137 local terms energy: -272.197671 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -984.022296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.022296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.622296 (E_RNA) where: Base-Base interactions energy: -577.581 where: short stacking energy: -234.903 Base-Backbone interact. energy: -0.381 local terms energy: -256.660462 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -76.160 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -966.241308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.241308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.441308 (E_RNA) where: Base-Base interactions energy: -589.760 where: short stacking energy: -228.611 Base-Backbone interact. energy: -1.462 local terms energy: -247.219149 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -933.365766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.365766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.765766 (E_RNA) where: Base-Base interactions energy: -531.324 where: short stacking energy: -231.695 Base-Backbone interact. energy: -1.900 local terms energy: -252.542192 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -63.627 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -886.005547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.005547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.605547 (E_RNA) where: Base-Base interactions energy: -507.929 where: short stacking energy: -189.962 Base-Backbone interact. energy: 2.791 local terms energy: -231.467117 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -823.119108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.119108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.719108 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.465 local terms energy: -230.492883 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -709.465955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.465955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065955 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -163.488 Base-Backbone interact. energy: -1.500 local terms energy: -200.353275 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -675.989977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.989977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.789977 (E_RNA) where: Base-Base interactions energy: -354.775 where: short stacking energy: -147.702 Base-Backbone interact. energy: 2.494 local terms energy: -199.508508 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1049.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.747657 (E_RNA) where: Base-Base interactions energy: -617.154 where: short stacking energy: -265.945 Base-Backbone interact. energy: -1.138 local terms energy: -281.455293 where: bonds (distance) C4'-P energy: -58.409 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -80.171 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1035.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.078409 (E_RNA) where: Base-Base interactions energy: -602.474 where: short stacking energy: -254.038 Base-Backbone interact. energy: -0.284 local terms energy: -285.320375 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -59.193 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1025.801656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.801656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.201656 (E_RNA) where: Base-Base interactions energy: -600.482 where: short stacking energy: -247.715 Base-Backbone interact. energy: -0.365 local terms energy: -277.353845 where: bonds (distance) C4'-P energy: -53.229 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -60.641 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -987.253648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.253648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.253648 (E_RNA) where: Base-Base interactions energy: -585.013 where: short stacking energy: -228.523 Base-Backbone interact. energy: -1.023 local terms energy: -266.217310 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -986.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.108083 (E_RNA) where: Base-Base interactions energy: -593.985 where: short stacking energy: -228.237 Base-Backbone interact. energy: -0.850 local terms energy: -244.273047 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -62.617 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -965.709059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.709059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.509059 (E_RNA) where: Base-Base interactions energy: -564.248 where: short stacking energy: -225.738 Base-Backbone interact. energy: -1.179 local terms energy: -258.082870 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -72.835 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -875.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.369837 (E_RNA) where: Base-Base interactions energy: -483.098 where: short stacking energy: -183.245 Base-Backbone interact. energy: -0.054 local terms energy: -241.217769 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -861.596845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.596845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.996845 (E_RNA) where: Base-Base interactions energy: -474.724 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.396 local terms energy: -238.877087 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -759.756284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.756284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.756284 (E_RNA) where: Base-Base interactions energy: -420.314 where: short stacking energy: -180.174 Base-Backbone interact. energy: 0.983 local terms energy: -214.425425 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -658.993338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.993338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.593338 (E_RNA) where: Base-Base interactions energy: -373.222 where: short stacking energy: -160.114 Base-Backbone interact. energy: -2.565 local terms energy: -160.806891 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1054.306042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.306042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.106042 (E_RNA) where: Base-Base interactions energy: -613.803 where: short stacking energy: -275.330 Base-Backbone interact. energy: -0.630 local terms energy: -288.672991 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1039.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.749127 (E_RNA) where: Base-Base interactions energy: -603.278 where: short stacking energy: -266.171 Base-Backbone interact. energy: -0.291 local terms energy: -286.179478 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1021.705390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.705390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.305390 (E_RNA) where: Base-Base interactions energy: -597.816 where: short stacking energy: -251.217 Base-Backbone interact. energy: -0.469 local terms energy: -274.019994 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -55.773 flat angles C4'-P-C4' energy: -56.663 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -990.095044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.095044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.295044 (E_RNA) where: Base-Base interactions energy: -592.699 where: short stacking energy: -234.653 Base-Backbone interact. energy: -2.892 local terms energy: -257.703873 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -55.284 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -962.857838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.857838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.857838 (E_RNA) where: Base-Base interactions energy: -572.291 where: short stacking energy: -237.072 Base-Backbone interact. energy: 0.343 local terms energy: -246.910281 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -929.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783940 (E_RNA) where: Base-Base interactions energy: -548.512 where: short stacking energy: -222.331 Base-Backbone interact. energy: -0.485 local terms energy: -230.787389 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -55.259 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -879.605226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.605226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.405226 (E_RNA) where: Base-Base interactions energy: -494.446 where: short stacking energy: -206.130 Base-Backbone interact. energy: -0.699 local terms energy: -233.260647 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -860.304061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.304061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.904061 (E_RNA) where: Base-Base interactions energy: -476.140 where: short stacking energy: -186.520 Base-Backbone interact. energy: -0.984 local terms energy: -233.779728 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -54.549 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -710.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740484 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.910 local terms energy: -195.940456 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -745.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152696 (E_RNA) where: Base-Base interactions energy: -414.771 where: short stacking energy: -184.302 Base-Backbone interact. energy: 1.085 local terms energy: -191.467357 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -53.334 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1040.816689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.816689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.616689 (E_RNA) where: Base-Base interactions energy: -608.434 where: short stacking energy: -247.181 Base-Backbone interact. energy: 0.126 local terms energy: -281.308560 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1050.854673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.654673 (E_RNA) where: Base-Base interactions energy: -615.328 where: short stacking energy: -260.309 Base-Backbone interact. energy: 0.340 local terms energy: -284.666789 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -81.337 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1010.917610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.917610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.717610 (E_RNA) where: Base-Base interactions energy: -592.728 where: short stacking energy: -239.403 Base-Backbone interact. energy: -0.371 local terms energy: -266.618938 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -60.380 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -964.214484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.214484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.214484 (E_RNA) where: Base-Base interactions energy: -572.801 where: short stacking energy: -227.922 Base-Backbone interact. energy: -1.921 local terms energy: -254.492061 where: bonds (distance) C4'-P energy: -41.603 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -57.657 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -975.656891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.656891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.256891 (E_RNA) where: Base-Base interactions energy: -559.240 where: short stacking energy: -242.181 Base-Backbone interact. energy: 1.619 local terms energy: -268.636010 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -71.128 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -905.034468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.034468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.834468 (E_RNA) where: Base-Base interactions energy: -530.500 where: short stacking energy: -196.129 Base-Backbone interact. energy: 2.034 local terms energy: -225.368494 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -834.078163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.078163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.878163 (E_RNA) where: Base-Base interactions energy: -469.123 where: short stacking energy: -187.655 Base-Backbone interact. energy: -0.495 local terms energy: -213.260628 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -867.646924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.646924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.446924 (E_RNA) where: Base-Base interactions energy: -492.545 where: short stacking energy: -206.902 Base-Backbone interact. energy: 0.097 local terms energy: -223.998222 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -58.459 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -678.106169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.106169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.506169 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -147.218 Base-Backbone interact. energy: 2.174 local terms energy: -162.308247 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -745.410864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.410864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610864 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -146.710 Base-Backbone interact. energy: -1.595 local terms energy: -201.281482 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1046.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.562606 (E_RNA) where: Base-Base interactions energy: -606.168 where: short stacking energy: -253.609 Base-Backbone interact. energy: -1.449 local terms energy: -289.945127 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1036.107171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.107171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.907171 (E_RNA) where: Base-Base interactions energy: -605.725 where: short stacking energy: -265.497 Base-Backbone interact. energy: -1.220 local terms energy: -277.962643 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -57.807 flat angles P-C4'-P energy: -45.695 tors. eta vs tors. theta energy: -75.649 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1023.792643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.792643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.392643 (E_RNA) where: Base-Base interactions energy: -591.693 where: short stacking energy: -247.758 Base-Backbone interact. energy: 0.452 local terms energy: -283.151343 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -980.372218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.372218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.172218 (E_RNA) where: Base-Base interactions energy: -586.962 where: short stacking energy: -243.039 Base-Backbone interact. energy: -2.774 local terms energy: -257.435403 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -42.696 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -950.005990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.005990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.405990 (E_RNA) where: Base-Base interactions energy: -549.513 where: short stacking energy: -234.142 Base-Backbone interact. energy: 0.267 local terms energy: -253.159847 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -37.297 tors. eta vs tors. theta energy: -62.525 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -927.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.569739 (E_RNA) where: Base-Base interactions energy: -539.332 where: short stacking energy: -223.920 Base-Backbone interact. energy: 0.633 local terms energy: -237.871110 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -841.494104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.494104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.694104 (E_RNA) where: Base-Base interactions energy: -479.048 where: short stacking energy: -192.319 Base-Backbone interact. energy: 4.032 local terms energy: -220.678120 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -825.337469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.337469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.737469 (E_RNA) where: Base-Base interactions energy: -467.224 where: short stacking energy: -187.420 Base-Backbone interact. energy: 2.497 local terms energy: -222.010156 where: bonds (distance) C4'-P energy: -42.339 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -53.749 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -740.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.830790 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.356 local terms energy: -216.794201 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -37.976 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -702.254024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.254024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654024 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.785 local terms energy: -191.692906 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1084.438627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.438627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.238627 (E_RNA) where: Base-Base interactions energy: -636.001 where: short stacking energy: -269.858 Base-Backbone interact. energy: -0.811 local terms energy: -296.426578 where: bonds (distance) C4'-P energy: -51.865 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -84.173 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1012.403041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.403041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.203041 (E_RNA) where: Base-Base interactions energy: -604.670 where: short stacking energy: -252.244 Base-Backbone interact. energy: 1.104 local terms energy: -257.636386 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -59.227 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -70.098 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1023.476911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.476911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.676911 (E_RNA) where: Base-Base interactions energy: -607.604 where: short stacking energy: -266.507 Base-Backbone interact. energy: 2.352 local terms energy: -272.424836 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -56.976 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -81.618 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -976.439454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.439454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.239454 (E_RNA) where: Base-Base interactions energy: -599.226 where: short stacking energy: -225.086 Base-Backbone interact. energy: -2.756 local terms energy: -241.256780 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -926.068368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.068368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.668368 (E_RNA) where: Base-Base interactions energy: -527.601 where: short stacking energy: -204.306 Base-Backbone interact. energy: -0.750 local terms energy: -248.317088 where: bonds (distance) C4'-P energy: -49.301 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -903.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.181634 (E_RNA) where: Base-Base interactions energy: -503.213 where: short stacking energy: -212.467 Base-Backbone interact. energy: 1.807 local terms energy: -252.775532 where: bonds (distance) C4'-P energy: -55.006 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -58.247 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -840.587557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.587557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.587557 (E_RNA) where: Base-Base interactions energy: -465.394 where: short stacking energy: -184.695 Base-Backbone interact. energy: -1.852 local terms energy: -229.341686 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -832.155301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.155301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.755301 (E_RNA) where: Base-Base interactions energy: -451.352 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.379 local terms energy: -231.023928 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -780.248705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.248705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.448705 (E_RNA) where: Base-Base interactions energy: -448.459 where: short stacking energy: -177.963 Base-Backbone interact. energy: 0.212 local terms energy: -195.201802 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -693.220364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.220364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.220364 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.506 local terms energy: -192.086792 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1062.598812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.598812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.798812 (E_RNA) where: Base-Base interactions energy: -630.019 where: short stacking energy: -279.095 Base-Backbone interact. energy: -0.968 local terms energy: -285.811426 where: bonds (distance) C4'-P energy: -50.971 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -78.136 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1033.816421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.816421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.616421 (E_RNA) where: Base-Base interactions energy: -615.052 where: short stacking energy: -261.846 Base-Backbone interact. energy: -1.045 local terms energy: -266.520056 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -996.758808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.758808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.358808 (E_RNA) where: Base-Base interactions energy: -610.400 where: short stacking energy: -240.736 Base-Backbone interact. energy: 2.257 local terms energy: -257.216168 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -57.334 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -59.412 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -976.769002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.769002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.569002 (E_RNA) where: Base-Base interactions energy: -564.888 where: short stacking energy: -238.988 Base-Backbone interact. energy: -0.400 local terms energy: -260.281347 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -925.222660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.222660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.022660 (E_RNA) where: Base-Base interactions energy: -537.618 where: short stacking energy: -215.810 Base-Backbone interact. energy: -1.001 local terms energy: -235.403458 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -871.876956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.876956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.276956 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -211.105 Base-Backbone interact. energy: -1.027 local terms energy: -228.732699 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -60.039 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -851.455367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.455367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.655367 (E_RNA) where: Base-Base interactions energy: -471.884 where: short stacking energy: -179.932 Base-Backbone interact. energy: -1.280 local terms energy: -232.491084 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -830.657884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.657884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.257884 (E_RNA) where: Base-Base interactions energy: -483.572 where: short stacking energy: -192.638 Base-Backbone interact. energy: -1.128 local terms energy: -196.557541 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -784.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.133593 (E_RNA) where: Base-Base interactions energy: -456.634 where: short stacking energy: -181.999 Base-Backbone interact. energy: -2.836 local terms energy: -189.664262 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -764.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164257 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -164.227 Base-Backbone interact. energy: -2.002 local terms energy: -191.644729 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1065.172677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.172677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.972677 (E_RNA) where: Base-Base interactions energy: -622.394 where: short stacking energy: -263.179 Base-Backbone interact. energy: -0.577 local terms energy: -291.002174 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -55.213 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1030.990339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.990339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.390339 (E_RNA) where: Base-Base interactions energy: -607.008 where: short stacking energy: -245.692 Base-Backbone interact. energy: -1.347 local terms energy: -275.036006 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -62.175 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -73.492 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -982.038814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.038814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.638814 (E_RNA) where: Base-Base interactions energy: -580.586 where: short stacking energy: -237.548 Base-Backbone interact. energy: -0.638 local terms energy: -269.414129 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1001.814665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.814665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.614665 (E_RNA) where: Base-Base interactions energy: -580.910 where: short stacking energy: -247.767 Base-Backbone interact. energy: -0.236 local terms energy: -269.467877 where: bonds (distance) C4'-P energy: -60.729 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -55.695 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -66.355 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -967.725175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.725175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.325175 (E_RNA) where: Base-Base interactions energy: -560.441 where: short stacking energy: -218.207 Base-Backbone interact. energy: -0.564 local terms energy: -257.320517 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -876.698924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.698924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.298924 (E_RNA) where: Base-Base interactions energy: -507.215 where: short stacking energy: -201.639 Base-Backbone interact. energy: 1.237 local terms energy: -221.321724 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -859.885501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.885501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.685501 (E_RNA) where: Base-Base interactions energy: -494.454 where: short stacking energy: -189.730 Base-Backbone interact. energy: -0.228 local terms energy: -214.003548 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -54.006 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -834.708140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.708140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.708140 (E_RNA) where: Base-Base interactions energy: -470.218 where: short stacking energy: -184.250 Base-Backbone interact. energy: -0.403 local terms energy: -220.086907 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -760.557501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.557501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.357501 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.085 local terms energy: -208.718439 where: bonds (distance) C4'-P energy: -58.319 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -738.689971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.689971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.289971 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -172.577 Base-Backbone interact. energy: -1.306 local terms energy: -189.638601 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1051.916470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.916470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.716470 (E_RNA) where: Base-Base interactions energy: -621.270 where: short stacking energy: -254.102 Base-Backbone interact. energy: -1.704 local terms energy: -277.743175 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -52.059 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -71.919 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1041.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.902928 (E_RNA) where: Base-Base interactions energy: -619.715 where: short stacking energy: -260.699 Base-Backbone interact. energy: -0.237 local terms energy: -269.950134 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1007.573322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.773322 (E_RNA) where: Base-Base interactions energy: -623.161 where: short stacking energy: -242.183 Base-Backbone interact. energy: 0.533 local terms energy: -248.145986 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -63.459 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -965.178865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.178865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.778865 (E_RNA) where: Base-Base interactions energy: -565.193 where: short stacking energy: -250.575 Base-Backbone interact. energy: 2.093 local terms energy: -252.679312 where: bonds (distance) C4'-P energy: -45.063 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -35.185 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -943.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.852771 (E_RNA) where: Base-Base interactions energy: -538.350 where: short stacking energy: -229.706 Base-Backbone interact. energy: -2.383 local terms energy: -251.119376 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -892.533955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.133955 (E_RNA) where: Base-Base interactions energy: -508.151 where: short stacking energy: -213.334 Base-Backbone interact. energy: -1.240 local terms energy: -233.742497 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -905.137477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.137477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.537477 (E_RNA) where: Base-Base interactions energy: -507.515 where: short stacking energy: -206.534 Base-Backbone interact. energy: -0.177 local terms energy: -249.845762 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -64.824 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -871.684586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.684586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.884586 (E_RNA) where: Base-Base interactions energy: -496.921 where: short stacking energy: -193.178 Base-Backbone interact. energy: -0.585 local terms energy: -228.378844 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -757.946849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.946849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.546849 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.687 local terms energy: -197.074720 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -735.254112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.254112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.254112 (E_RNA) where: Base-Base interactions energy: -417.277 where: short stacking energy: -158.230 Base-Backbone interact. energy: -2.068 local terms energy: -180.909570 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1047.303017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.303017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.103017 (E_RNA) where: Base-Base interactions energy: -617.617 where: short stacking energy: -259.747 Base-Backbone interact. energy: -1.179 local terms energy: -277.306890 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -57.307 flat angles C4'-P-C4' energy: -59.126 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1038.106661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.106661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.906661 (E_RNA) where: Base-Base interactions energy: -598.184 where: short stacking energy: -257.244 Base-Backbone interact. energy: -0.616 local terms energy: -288.106463 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -58.473 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -74.065 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -994.452004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.452004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.452004 (E_RNA) where: Base-Base interactions energy: -608.360 where: short stacking energy: -245.839 Base-Backbone interact. energy: 0.603 local terms energy: -251.695490 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -954.538215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.538215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.138215 (E_RNA) where: Base-Base interactions energy: -559.781 where: short stacking energy: -231.954 Base-Backbone interact. energy: -0.228 local terms energy: -245.129324 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -961.176829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.176829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.776829 (E_RNA) where: Base-Base interactions energy: -551.841 where: short stacking energy: -224.297 Base-Backbone interact. energy: -0.696 local terms energy: -259.239438 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -898.901283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.901283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.301283 (E_RNA) where: Base-Base interactions energy: -514.656 where: short stacking energy: -216.694 Base-Backbone interact. energy: -0.075 local terms energy: -236.570178 where: bonds (distance) C4'-P energy: -50.380 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -856.039850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.039850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.639850 (E_RNA) where: Base-Base interactions energy: -487.510 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.740 local terms energy: -218.389737 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -850.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.215358 (E_RNA) where: Base-Base interactions energy: -467.131 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.282 local terms energy: -235.803004 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -55.783 flat angles C4'-P-C4' energy: -53.684 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -754.029117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.029117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.629117 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -163.520 Base-Backbone interact. energy: -0.756 local terms energy: -220.439812 where: bonds (distance) C4'-P energy: -51.127 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -680.246715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.246715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.646715 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.408 local terms energy: -167.575586 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1047.218950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.218950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.018950 (E_RNA) where: Base-Base interactions energy: -618.597 where: short stacking energy: -262.280 Base-Backbone interact. energy: -0.426 local terms energy: -276.995842 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -75.817 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1030.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.253262 (E_RNA) where: Base-Base interactions energy: -605.360 where: short stacking energy: -254.675 Base-Backbone interact. energy: -1.151 local terms energy: -274.742103 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -71.348 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1019.744248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.744248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.744248 (E_RNA) where: Base-Base interactions energy: -609.187 where: short stacking energy: -250.042 Base-Backbone interact. energy: -2.060 local terms energy: -273.497096 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -42.485 tors. eta vs tors. theta energy: -69.831 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -999.337053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.337053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.537053 (E_RNA) where: Base-Base interactions energy: -581.569 where: short stacking energy: -266.787 Base-Backbone interact. energy: 0.088 local terms energy: -272.056047 where: bonds (distance) C4'-P energy: -50.591 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -929.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.214586 (E_RNA) where: Base-Base interactions energy: -516.011 where: short stacking energy: -206.322 Base-Backbone interact. energy: -1.168 local terms energy: -266.035199 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -56.467 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -63.395 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -914.278712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.278712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.878712 (E_RNA) where: Base-Base interactions energy: -516.971 where: short stacking energy: -206.127 Base-Backbone interact. energy: -0.628 local terms energy: -247.280319 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -843.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.212166 (E_RNA) where: Base-Base interactions energy: -483.701 where: short stacking energy: -197.090 Base-Backbone interact. energy: 0.188 local terms energy: -210.699335 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -835.144146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.144146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.744146 (E_RNA) where: Base-Base interactions energy: -477.215 where: short stacking energy: -188.377 Base-Backbone interact. energy: -1.502 local terms energy: -207.027527 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -780.074806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.074806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.074806 (E_RNA) where: Base-Base interactions energy: -452.158 where: short stacking energy: -198.189 Base-Backbone interact. energy: -0.890 local terms energy: -192.026762 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -39.169 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -710.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287854 (E_RNA) where: Base-Base interactions energy: -373.909 where: short stacking energy: -151.065 Base-Backbone interact. energy: 0.268 local terms energy: -219.646320 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -53.359 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1042.458296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.458296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.458296 (E_RNA) where: Base-Base interactions energy: -599.099 where: short stacking energy: -265.468 Base-Backbone interact. energy: -0.345 local terms energy: -299.014775 where: bonds (distance) C4'-P energy: -62.619 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1016.976501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.976501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.776501 (E_RNA) where: Base-Base interactions energy: -613.676 where: short stacking energy: -237.408 Base-Backbone interact. energy: 0.173 local terms energy: -270.273517 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -63.565 flat angles P-C4'-P energy: -42.182 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -993.264369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.864369 (E_RNA) where: Base-Base interactions energy: -581.244 where: short stacking energy: -247.682 Base-Backbone interact. energy: -0.606 local terms energy: -262.014606 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -67.883 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1013.618410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.618410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.218410 (E_RNA) where: Base-Base interactions energy: -579.732 where: short stacking energy: -260.144 Base-Backbone interact. energy: -0.352 local terms energy: -284.134461 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -83.048 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -901.764526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.764526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.164526 (E_RNA) where: Base-Base interactions energy: -509.593 where: short stacking energy: -225.760 Base-Backbone interact. energy: -1.214 local terms energy: -243.357461 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -62.582 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -905.794409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.794409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.594409 (E_RNA) where: Base-Base interactions energy: -521.503 where: short stacking energy: -202.741 Base-Backbone interact. energy: -1.213 local terms energy: -231.877650 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -857.418080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.418080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.618080 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -196.076 Base-Backbone interact. energy: -0.678 local terms energy: -217.429919 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -789.332039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.332039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.932039 (E_RNA) where: Base-Base interactions energy: -456.111 where: short stacking energy: -188.609 Base-Backbone interact. energy: -1.261 local terms energy: -200.559527 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -847.840651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.840651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240651 (E_RNA) where: Base-Base interactions energy: -478.127 where: short stacking energy: -196.083 Base-Backbone interact. energy: 0.055 local terms energy: -222.168933 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -55.200 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -711.273969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673969 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.601 local terms energy: -201.739320 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1046.809936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.609936 (E_RNA) where: Base-Base interactions energy: -612.867 where: short stacking energy: -269.607 Base-Backbone interact. energy: -0.559 local terms energy: -282.183569 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -75.845 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1021.673221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.673221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.073221 (E_RNA) where: Base-Base interactions energy: -607.046 where: short stacking energy: -255.620 Base-Backbone interact. energy: -2.118 local terms energy: -273.908983 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -62.709 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -998.648905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.648905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.448905 (E_RNA) where: Base-Base interactions energy: -581.754 where: short stacking energy: -251.602 Base-Backbone interact. energy: 0.119 local terms energy: -265.814186 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -972.017457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.017457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.217457 (E_RNA) where: Base-Base interactions energy: -553.701 where: short stacking energy: -236.402 Base-Backbone interact. energy: -0.784 local terms energy: -271.731776 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -41.979 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -925.990754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.990754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.590754 (E_RNA) where: Base-Base interactions energy: -544.388 where: short stacking energy: -210.377 Base-Backbone interact. energy: -1.718 local terms energy: -230.483924 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -55.350 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -57.955 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -886.810500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.810500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.010500 (E_RNA) where: Base-Base interactions energy: -501.529 where: short stacking energy: -216.366 Base-Backbone interact. energy: -0.148 local terms energy: -239.334092 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -882.429873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.429873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.029873 (E_RNA) where: Base-Base interactions energy: -506.544 where: short stacking energy: -213.157 Base-Backbone interact. energy: -0.926 local terms energy: -225.559672 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -771.742266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.742266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.742266 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -156.537 Base-Backbone interact. energy: -2.014 local terms energy: -206.638968 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -851.725258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.725258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.125258 (E_RNA) where: Base-Base interactions energy: -478.619 where: short stacking energy: -184.310 Base-Backbone interact. energy: -1.943 local terms energy: -223.563173 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -708.411459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.411459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.011459 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.280 local terms energy: -196.772983 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1052.508392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.508392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.308392 (E_RNA) where: Base-Base interactions energy: -610.168 where: short stacking energy: -268.980 Base-Backbone interact. energy: -1.533 local terms energy: -289.608289 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -83.925 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1033.903416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.903416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.503416 (E_RNA) where: Base-Base interactions energy: -596.192 where: short stacking energy: -264.431 Base-Backbone interact. energy: -2.722 local terms energy: -285.589143 where: bonds (distance) C4'-P energy: -60.181 bonds (distance) P-C4' energy: -54.722 flat angles C4'-P-C4' energy: -58.191 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1017.304282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.304282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.504282 (E_RNA) where: Base-Base interactions energy: -617.822 where: short stacking energy: -260.101 Base-Backbone interact. energy: -2.351 local terms energy: -260.331285 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -49.659 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -952.150245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.150245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.950245 (E_RNA) where: Base-Base interactions energy: -538.673 where: short stacking energy: -235.786 Base-Backbone interact. energy: -0.292 local terms energy: -261.985545 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -63.105 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -61.962 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -947.672801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.672801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.272801 (E_RNA) where: Base-Base interactions energy: -540.796 where: short stacking energy: -220.011 Base-Backbone interact. energy: 3.117 local terms energy: -260.593854 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -61.669 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -887.842145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.842145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.642145 (E_RNA) where: Base-Base interactions energy: -506.400 where: short stacking energy: -204.312 Base-Backbone interact. energy: 2.533 local terms energy: -232.774756 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -909.567992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.567992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.167992 (E_RNA) where: Base-Base interactions energy: -528.529 where: short stacking energy: -211.067 Base-Backbone interact. energy: -1.169 local terms energy: -230.470119 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -874.862493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.862493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.262493 (E_RNA) where: Base-Base interactions energy: -496.665 where: short stacking energy: -196.935 Base-Backbone interact. energy: -1.066 local terms energy: -229.531593 where: bonds (distance) C4'-P energy: -46.133 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -734.142745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742745 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -172.749 Base-Backbone interact. energy: -3.047 local terms energy: -198.198338 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -694.448660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.448660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.848660 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.006 local terms energy: -190.192272 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1049.664327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.664327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.664327 (E_RNA) where: Base-Base interactions energy: -622.110 where: short stacking energy: -274.447 Base-Backbone interact. energy: 0.169 local terms energy: -283.722880 where: bonds (distance) C4'-P energy: -60.012 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -81.910 Dist. restrs. and SS energy: -144.000 (S_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: 378 Temperature: 0.950000 Total energy: -1034.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.198542 (E_RNA) where: Base-Base interactions energy: -596.840 where: short stacking energy: -263.671 Base-Backbone interact. energy: -1.000 local terms energy: -285.358637 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -57.800 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1010.957205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.957205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.757205 (E_RNA) where: Base-Base interactions energy: -597.441 where: short stacking energy: -239.305 Base-Backbone interact. energy: -1.602 local terms energy: -278.714449 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -71.554 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -947.317445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.317445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.517445 (E_RNA) where: Base-Base interactions energy: -552.042 where: short stacking energy: -227.587 Base-Backbone interact. energy: 1.790 local terms energy: -251.266016 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -972.516905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.516905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.116905 (E_RNA) where: Base-Base interactions energy: -551.224 where: short stacking energy: -231.711 Base-Backbone interact. energy: -1.298 local terms energy: -270.594949 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -59.399 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -878.695761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.695761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.895761 (E_RNA) where: Base-Base interactions energy: -505.112 where: short stacking energy: -209.123 Base-Backbone interact. energy: -0.347 local terms energy: -227.436866 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -874.997907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.997907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.197907 (E_RNA) where: Base-Base interactions energy: -500.062 where: short stacking energy: -202.440 Base-Backbone interact. energy: -1.145 local terms energy: -227.990877 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -874.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.220369 (E_RNA) where: Base-Base interactions energy: -494.891 where: short stacking energy: -199.700 Base-Backbone interact. energy: -0.461 local terms energy: -229.868647 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -710.336463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.336463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.536463 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -151.303 Base-Backbone interact. energy: -2.467 local terms energy: -190.291959 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -723.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.055134 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.531 local terms energy: -186.380232 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1043.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.996402 (E_RNA) where: Base-Base interactions energy: -610.365 where: short stacking energy: -258.839 Base-Backbone interact. energy: -0.605 local terms energy: -283.026268 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -56.000 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -69.391 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1057.041747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.041747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.841747 (E_RNA) where: Base-Base interactions energy: -611.755 where: short stacking energy: -263.713 Base-Backbone interact. energy: -0.331 local terms energy: -293.756106 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -83.237 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1039.024389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.024389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.024389 (E_RNA) where: Base-Base interactions energy: -630.011 where: short stacking energy: -249.420 Base-Backbone interact. energy: -1.897 local terms energy: -272.116791 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -974.817717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.817717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.217717 (E_RNA) where: Base-Base interactions energy: -581.954 where: short stacking energy: -240.874 Base-Backbone interact. energy: -1.292 local terms energy: -243.971171 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -942.338898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.338898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.738898 (E_RNA) where: Base-Base interactions energy: -539.853 where: short stacking energy: -229.245 Base-Backbone interact. energy: -0.924 local terms energy: -253.962435 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -890.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.592455 (E_RNA) where: Base-Base interactions energy: -499.731 where: short stacking energy: -204.319 Base-Backbone interact. energy: 0.017 local terms energy: -241.878296 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -60.153 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -886.202642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.202642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.802642 (E_RNA) where: Base-Base interactions energy: -495.391 where: short stacking energy: -194.299 Base-Backbone interact. energy: 3.487 local terms energy: -244.898322 where: bonds (distance) C4'-P energy: -51.643 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -833.229076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.229076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.029076 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -194.606 Base-Backbone interact. energy: -2.323 local terms energy: -214.973589 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -61.100 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -703.527929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.527929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.727929 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -159.880 Base-Backbone interact. energy: 1.143 local terms energy: -189.998543 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -756.981228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.981228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.581228 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.518 local terms energy: -205.036182 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1070.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.919174 (E_RNA) where: Base-Base interactions energy: -623.740 where: short stacking energy: -275.368 Base-Backbone interact. energy: -1.941 local terms energy: -293.237785 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -83.547 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1031.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.193707 (E_RNA) where: Base-Base interactions energy: -600.340 where: short stacking energy: -258.692 Base-Backbone interact. energy: -0.197 local terms energy: -279.656813 where: bonds (distance) C4'-P energy: -51.026 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -64.647 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1012.141728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.141728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.141728 (E_RNA) where: Base-Base interactions energy: -611.091 where: short stacking energy: -234.123 Base-Backbone interact. energy: -1.786 local terms energy: -264.264321 where: bonds (distance) C4'-P energy: -54.425 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -941.343976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.343976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.143976 (E_RNA) where: Base-Base interactions energy: -535.037 where: short stacking energy: -224.642 Base-Backbone interact. energy: -0.571 local terms energy: -254.536285 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -958.891693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.891693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.691693 (E_RNA) where: Base-Base interactions energy: -565.161 where: short stacking energy: -237.945 Base-Backbone interact. energy: -2.989 local terms energy: -248.542091 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -908.924017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.924017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.724017 (E_RNA) where: Base-Base interactions energy: -530.221 where: short stacking energy: -215.918 Base-Backbone interact. energy: -0.435 local terms energy: -227.068101 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -56.330 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -863.859436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.859436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.259436 (E_RNA) where: Base-Base interactions energy: -490.727 where: short stacking energy: -204.239 Base-Backbone interact. energy: -0.495 local terms energy: -225.037643 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -60.288 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -57.048 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -849.896890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.496890 (E_RNA) where: Base-Base interactions energy: -486.223 where: short stacking energy: -188.376 Base-Backbone interact. energy: -2.315 local terms energy: -211.958812 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -737.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222669 (E_RNA) where: Base-Base interactions energy: -405.289 where: short stacking energy: -163.001 Base-Backbone interact. energy: -1.140 local terms energy: -202.793680 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -750.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.599367 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -159.240 Base-Backbone interact. energy: -2.524 local terms energy: -202.972659 where: bonds (distance) C4'-P energy: -48.929 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1055.853264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.853264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.653264 (E_RNA) where: Base-Base interactions energy: -618.271 where: short stacking energy: -278.513 Base-Backbone interact. energy: 1.764 local terms energy: -288.147032 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -48.400 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1021.985201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.985201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.185201 (E_RNA) where: Base-Base interactions energy: -623.332 where: short stacking energy: -233.397 Base-Backbone interact. energy: -0.539 local terms energy: -261.313607 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -65.399 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1015.352649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.352649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.752649 (E_RNA) where: Base-Base interactions energy: -578.849 where: short stacking energy: -240.738 Base-Backbone interact. energy: -0.727 local terms energy: -288.177103 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -74.200 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -984.595302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.595302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.195302 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -243.426 Base-Backbone interact. energy: 1.302 local terms energy: -278.478231 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -62.428 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -73.766 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -937.835844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.835844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.635844 (E_RNA) where: Base-Base interactions energy: -555.514 where: short stacking energy: -237.518 Base-Backbone interact. energy: -1.128 local terms energy: -229.994644 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -928.692059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.692059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.292059 (E_RNA) where: Base-Base interactions energy: -542.200 where: short stacking energy: -217.796 Base-Backbone interact. energy: -0.179 local terms energy: -236.912545 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -879.337473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.337473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.537473 (E_RNA) where: Base-Base interactions energy: -502.240 where: short stacking energy: -205.642 Base-Backbone interact. energy: -1.381 local terms energy: -229.916428 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -835.028013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.028013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.428013 (E_RNA) where: Base-Base interactions energy: -461.736 where: short stacking energy: -177.358 Base-Backbone interact. energy: -0.597 local terms energy: -225.094697 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -746.500337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.500337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.900337 (E_RNA) where: Base-Base interactions energy: -422.344 where: short stacking energy: -173.570 Base-Backbone interact. energy: 0.114 local terms energy: -194.670681 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -808.992684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.992684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.592684 (E_RNA) where: Base-Base interactions energy: -450.353 where: short stacking energy: -173.849 Base-Backbone interact. energy: -1.719 local terms energy: -207.521158 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1076.755119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.755119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.555119 (E_RNA) where: Base-Base interactions energy: -628.730 where: short stacking energy: -269.946 Base-Backbone interact. energy: -0.433 local terms energy: -296.392280 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -51.211 tors. eta vs tors. theta energy: -80.573 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1017.274957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.274957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.274957 (E_RNA) where: Base-Base interactions energy: -612.538 where: short stacking energy: -240.555 Base-Backbone interact. energy: -1.221 local terms energy: -268.516408 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -995.239411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.239411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.039411 (E_RNA) where: Base-Base interactions energy: -583.417 where: short stacking energy: -235.658 Base-Backbone interact. energy: -0.780 local terms energy: -259.843052 where: bonds (distance) C4'-P energy: -52.474 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -974.870028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.870028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.670028 (E_RNA) where: Base-Base interactions energy: -567.703 where: short stacking energy: -244.004 Base-Backbone interact. energy: -0.224 local terms energy: -255.743089 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -939.982822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.982822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.582822 (E_RNA) where: Base-Base interactions energy: -547.115 where: short stacking energy: -211.667 Base-Backbone interact. energy: -0.762 local terms energy: -242.705993 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -57.964 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -915.589375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.589375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.989375 (E_RNA) where: Base-Base interactions energy: -538.148 where: short stacking energy: -205.676 Base-Backbone interact. energy: 2.557 local terms energy: -232.398136 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -58.018 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -829.862510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.862510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.262510 (E_RNA) where: Base-Base interactions energy: -470.076 where: short stacking energy: -192.765 Base-Backbone interact. energy: 3.726 local terms energy: -215.912376 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -842.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.685966 (E_RNA) where: Base-Base interactions energy: -481.609 where: short stacking energy: -194.445 Base-Backbone interact. energy: -0.411 local terms energy: -218.666230 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -142.200 (S_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: 382 Temperature: 1.300000 Total energy: -816.084647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.084647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.884647 (E_RNA) where: Base-Base interactions energy: -469.128 where: short stacking energy: -195.014 Base-Backbone interact. energy: 2.966 local terms energy: -198.723375 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -738.810320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.810320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.210320 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -169.639 Base-Backbone interact. energy: -1.078 local terms energy: -193.106736 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1075.446961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.446961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.046961 (E_RNA) where: Base-Base interactions energy: -635.397 where: short stacking energy: -264.681 Base-Backbone interact. energy: -0.547 local terms energy: -290.102772 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1010.957549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.957549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.157549 (E_RNA) where: Base-Base interactions energy: -599.072 where: short stacking energy: -227.035 Base-Backbone interact. energy: -2.314 local terms energy: -272.771064 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1013.052421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.052421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.852421 (E_RNA) where: Base-Base interactions energy: -580.124 where: short stacking energy: -262.130 Base-Backbone interact. energy: -0.267 local terms energy: -281.461450 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -63.803 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -82.808 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -978.330372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.330372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.930372 (E_RNA) where: Base-Base interactions energy: -552.952 where: short stacking energy: -245.745 Base-Backbone interact. energy: -0.600 local terms energy: -275.378647 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -924.133500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.133500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.733500 (E_RNA) where: Base-Base interactions energy: -523.207 where: short stacking energy: -210.823 Base-Backbone interact. energy: -2.870 local terms energy: -248.656707 where: bonds (distance) C4'-P energy: -50.269 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -52.480 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -916.861273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.861273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.261273 (E_RNA) where: Base-Base interactions energy: -528.281 where: short stacking energy: -219.425 Base-Backbone interact. energy: 1.370 local terms energy: -242.350506 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -54.551 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -56.267 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -848.068577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.068577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.468577 (E_RNA) where: Base-Base interactions energy: -497.877 where: short stacking energy: -205.146 Base-Backbone interact. energy: -1.788 local terms energy: -200.803974 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -830.389832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.389832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.989832 (E_RNA) where: Base-Base interactions energy: -470.007 where: short stacking energy: -178.311 Base-Backbone interact. energy: -0.105 local terms energy: -210.877833 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -847.627463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.627463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.427463 (E_RNA) where: Base-Base interactions energy: -472.401 where: short stacking energy: -190.404 Base-Backbone interact. energy: 0.576 local terms energy: -224.602324 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -703.201238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.201238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601238 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.759 local terms energy: -174.008225 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1066.861211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.861211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.661211 (E_RNA) where: Base-Base interactions energy: -620.237 where: short stacking energy: -261.805 Base-Backbone interact. energy: -0.938 local terms energy: -294.486885 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -40.664 tors. eta vs tors. theta energy: -83.288 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1026.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.256525 (E_RNA) where: Base-Base interactions energy: -624.194 where: short stacking energy: -241.710 Base-Backbone interact. energy: -0.671 local terms energy: -264.391780 where: bonds (distance) C4'-P energy: -55.557 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -67.190 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -993.042327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.042327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.042327 (E_RNA) where: Base-Base interactions energy: -570.522 where: short stacking energy: -241.760 Base-Backbone interact. energy: -3.496 local terms energy: -275.023601 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -58.917 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -77.768 Dist. restrs. and SS energy: -144.000 (S_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: 384 Temperature: 1.050000 Total energy: -984.971147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.971147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.171147 (E_RNA) where: Base-Base interactions energy: -576.612 where: short stacking energy: -250.369 Base-Backbone interact. energy: -0.681 local terms energy: -261.878411 where: bonds (distance) C4'-P energy: -52.939 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -950.452455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.452455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.052455 (E_RNA) where: Base-Base interactions energy: -536.676 where: short stacking energy: -225.010 Base-Backbone interact. energy: -0.355 local terms energy: -264.022116 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -924.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.666403 (E_RNA) where: Base-Base interactions energy: -533.256 where: short stacking energy: -198.607 Base-Backbone interact. energy: 0.203 local terms energy: -249.613231 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -39.084 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -859.193125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.193125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.393125 (E_RNA) where: Base-Base interactions energy: -487.652 where: short stacking energy: -209.761 Base-Backbone interact. energy: -0.829 local terms energy: -224.912768 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -53.033 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -847.107283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.107283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.707283 (E_RNA) where: Base-Base interactions energy: -476.023 where: short stacking energy: -182.839 Base-Backbone interact. energy: -2.145 local terms energy: -219.539462 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -825.265535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.265535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.865535 (E_RNA) where: Base-Base interactions energy: -475.584 where: short stacking energy: -194.013 Base-Backbone interact. energy: -1.238 local terms energy: -199.044168 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -722.785473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.785473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385473 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -166.286 Base-Backbone interact. energy: -1.195 local terms energy: -172.497491 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1063.582469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.582469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.382469 (E_RNA) where: Base-Base interactions energy: -633.827 where: short stacking energy: -271.952 Base-Backbone interact. energy: 0.567 local terms energy: -279.122124 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1041.108991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.108991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.508991 (E_RNA) where: Base-Base interactions energy: -622.093 where: short stacking energy: -252.202 Base-Backbone interact. energy: -0.617 local terms energy: -270.798700 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -71.371 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1018.736507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.736507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.936507 (E_RNA) where: Base-Base interactions energy: -624.244 where: short stacking energy: -248.954 Base-Backbone interact. energy: -2.185 local terms energy: -255.507091 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -53.448 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -63.158 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -974.673602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.673602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.273602 (E_RNA) where: Base-Base interactions energy: -571.492 where: short stacking energy: -251.995 Base-Backbone interact. energy: 2.286 local terms energy: -256.067585 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -66.774 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -927.697903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.697903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.297903 (E_RNA) where: Base-Base interactions energy: -537.274 where: short stacking energy: -226.591 Base-Backbone interact. energy: -0.323 local terms energy: -240.700842 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -925.379181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.379181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.779181 (E_RNA) where: Base-Base interactions energy: -550.043 where: short stacking energy: -211.254 Base-Backbone interact. energy: -1.838 local terms energy: -225.897647 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -857.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.428492 (E_RNA) where: Base-Base interactions energy: -481.988 where: short stacking energy: -203.109 Base-Backbone interact. energy: -0.243 local terms energy: -229.197489 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -815.310029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.310029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.110029 (E_RNA) where: Base-Base interactions energy: -441.031 where: short stacking energy: -179.924 Base-Backbone interact. energy: 0.890 local terms energy: -232.968806 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -829.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.530567 (E_RNA) where: Base-Base interactions energy: -462.917 where: short stacking energy: -196.525 Base-Backbone interact. energy: -0.016 local terms energy: -220.597781 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -714.927063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127063 (E_RNA) where: Base-Base interactions energy: -381.788 where: short stacking energy: -163.073 Base-Backbone interact. energy: -1.472 local terms energy: -203.867409 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1056.274632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.274632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.874632 (E_RNA) where: Base-Base interactions energy: -627.378 where: short stacking energy: -269.158 Base-Backbone interact. energy: -1.012 local terms energy: -278.484760 where: bonds (distance) C4'-P energy: -52.274 bonds (distance) P-C4' energy: -52.707 flat angles C4'-P-C4' energy: -57.918 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1019.935936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.935936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.535936 (E_RNA) where: Base-Base interactions energy: -586.929 where: short stacking energy: -244.006 Base-Backbone interact. energy: -1.170 local terms energy: -282.437146 where: bonds (distance) C4'-P energy: -52.617 bonds (distance) P-C4' energy: -52.384 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -991.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.625201 (E_RNA) where: Base-Base interactions energy: -593.513 where: short stacking energy: -237.932 Base-Backbone interact. energy: -1.366 local terms energy: -246.746686 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -63.338 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1007.746537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.746537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.546537 (E_RNA) where: Base-Base interactions energy: -606.130 where: short stacking energy: -241.226 Base-Backbone interact. energy: 1.254 local terms energy: -269.671170 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -935.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.317203 (E_RNA) where: Base-Base interactions energy: -541.659 where: short stacking energy: -208.927 Base-Backbone interact. energy: -1.410 local terms energy: -243.248209 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -907.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.110480 (E_RNA) where: Base-Base interactions energy: -542.971 where: short stacking energy: -200.789 Base-Backbone interact. energy: -2.174 local terms energy: -217.965543 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -144.000 (S_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: 386 Temperature: 1.200000 Total energy: -865.152751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.152751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.552751 (E_RNA) where: Base-Base interactions energy: -488.020 where: short stacking energy: -192.680 Base-Backbone interact. energy: -0.862 local terms energy: -228.671114 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -845.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.187501 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -197.783 Base-Backbone interact. energy: -1.350 local terms energy: -227.519951 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -795.489252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.089252 (E_RNA) where: Base-Base interactions energy: -444.550 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.288 local terms energy: -201.251556 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -748.145244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.145244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.945244 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -161.308 Base-Backbone interact. energy: 2.939 local terms energy: -214.919070 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1062.622324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.622324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.422324 (E_RNA) where: Base-Base interactions energy: -625.389 where: short stacking energy: -267.521 Base-Backbone interact. energy: 0.030 local terms energy: -286.063022 where: bonds (distance) C4'-P energy: -54.136 bonds (distance) P-C4' energy: -58.637 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -75.946 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1034.152956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.152956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.952956 (E_RNA) where: Base-Base interactions energy: -608.913 where: short stacking energy: -267.826 Base-Backbone interact. energy: 1.779 local terms energy: -275.818941 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -75.507 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -980.716260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.716260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.316260 (E_RNA) where: Base-Base interactions energy: -580.566 where: short stacking energy: -225.710 Base-Backbone interact. energy: 1.444 local terms energy: -252.193627 where: bonds (distance) C4'-P energy: -58.348 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -56.481 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -982.619307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.619307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.819307 (E_RNA) where: Base-Base interactions energy: -582.324 where: short stacking energy: -250.977 Base-Backbone interact. energy: -1.711 local terms energy: -261.783734 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -968.870221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.870221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.270221 (E_RNA) where: Base-Base interactions energy: -564.984 where: short stacking energy: -236.184 Base-Backbone interact. energy: 1.183 local terms energy: -257.469106 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -66.245 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -892.377281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.377281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.177281 (E_RNA) where: Base-Base interactions energy: -513.773 where: short stacking energy: -222.337 Base-Backbone interact. energy: -0.133 local terms energy: -236.271288 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -860.708899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.708899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.708899 (E_RNA) where: Base-Base interactions energy: -482.473 where: short stacking energy: -192.160 Base-Backbone interact. energy: -0.285 local terms energy: -233.950827 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -853.720043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.720043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.720043 (E_RNA) where: Base-Base interactions energy: -483.237 where: short stacking energy: -188.245 Base-Backbone interact. energy: -1.187 local terms energy: -225.296820 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -39.274 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -790.061350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.061350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.661350 (E_RNA) where: Base-Base interactions energy: -466.945 where: short stacking energy: -172.193 Base-Backbone interact. energy: -1.035 local terms energy: -181.681835 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -699.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534345 (E_RNA) where: Base-Base interactions energy: -371.039 where: short stacking energy: -139.941 Base-Backbone interact. energy: -2.301 local terms energy: -193.194201 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1065.927637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.927637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.727637 (E_RNA) where: Base-Base interactions energy: -619.579 where: short stacking energy: -279.756 Base-Backbone interact. energy: -0.153 local terms energy: -294.996175 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -60.662 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1039.871539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.871539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.471539 (E_RNA) where: Base-Base interactions energy: -592.538 where: short stacking energy: -261.205 Base-Backbone interact. energy: -0.426 local terms energy: -297.506791 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -42.621 tors. eta vs tors. theta energy: -81.668 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1006.715267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.715267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.515267 (E_RNA) where: Base-Base interactions energy: -592.689 where: short stacking energy: -245.367 Base-Backbone interact. energy: -1.966 local terms energy: -278.860642 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -955.906354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.906354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.506354 (E_RNA) where: Base-Base interactions energy: -554.390 where: short stacking energy: -229.190 Base-Backbone interact. energy: -0.524 local terms energy: -251.593104 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -59.287 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -957.360539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.360539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.760539 (E_RNA) where: Base-Base interactions energy: -546.932 where: short stacking energy: -219.878 Base-Backbone interact. energy: -1.562 local terms energy: -261.266925 where: bonds (distance) C4'-P energy: -54.640 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -916.556965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.556965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.756965 (E_RNA) where: Base-Base interactions energy: -522.209 where: short stacking energy: -224.100 Base-Backbone interact. energy: -0.655 local terms energy: -247.892748 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -66.191 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -868.059258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.459258 (E_RNA) where: Base-Base interactions energy: -493.746 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.394 local terms energy: -226.319331 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -855.248367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.248367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.448367 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -199.256 Base-Backbone interact. energy: 0.960 local terms energy: -219.711207 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -802.404826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.404826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.004826 (E_RNA) where: Base-Base interactions energy: -445.861 where: short stacking energy: -172.270 Base-Backbone interact. energy: -2.839 local terms energy: -204.305193 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -752.628646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.628646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.428646 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.807 local terms energy: -187.783966 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1072.736453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.736453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.536453 (E_RNA) where: Base-Base interactions energy: -621.939 where: short stacking energy: -273.255 Base-Backbone interact. energy: -0.937 local terms energy: -298.660401 where: bonds (distance) C4'-P energy: -64.792 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1018.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.515862 (E_RNA) where: Base-Base interactions energy: -612.817 where: short stacking energy: -247.359 Base-Backbone interact. energy: -0.874 local terms energy: -265.825550 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -43.136 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1047.768573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.768573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.568573 (E_RNA) where: Base-Base interactions energy: -625.790 where: short stacking energy: -258.974 Base-Backbone interact. energy: 0.111 local terms energy: -270.889037 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -60.744 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -959.578738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.578738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.978738 (E_RNA) where: Base-Base interactions energy: -549.470 where: short stacking energy: -221.916 Base-Backbone interact. energy: 0.047 local terms energy: -262.555453 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -945.875103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.875103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.675103 (E_RNA) where: Base-Base interactions energy: -555.868 where: short stacking energy: -229.282 Base-Backbone interact. energy: -0.943 local terms energy: -237.863825 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -68.609 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -888.308607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.308607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.908607 (E_RNA) where: Base-Base interactions energy: -507.310 where: short stacking energy: -216.894 Base-Backbone interact. energy: -1.102 local terms energy: -230.496077 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -53.595 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -846.395163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.395163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.195163 (E_RNA) where: Base-Base interactions energy: -475.547 where: short stacking energy: -204.490 Base-Backbone interact. energy: 0.215 local terms energy: -219.863556 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -799.138603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.138603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538603 (E_RNA) where: Base-Base interactions energy: -453.892 where: short stacking energy: -182.960 Base-Backbone interact. energy: -1.398 local terms energy: -205.248915 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -850.331882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.331882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.731882 (E_RNA) where: Base-Base interactions energy: -475.065 where: short stacking energy: -207.424 Base-Backbone interact. energy: -0.764 local terms energy: -226.902814 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -57.529 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -52.665 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -730.158514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.158514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.758514 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -164.339 Base-Backbone interact. energy: 5.670 local terms energy: -192.418249 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1054.895273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.895273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.295273 (E_RNA) where: Base-Base interactions energy: -626.280 where: short stacking energy: -246.887 Base-Backbone interact. energy: -1.510 local terms energy: -288.505722 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -58.698 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1056.240571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.240571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.440571 (E_RNA) where: Base-Base interactions energy: -627.051 where: short stacking energy: -259.305 Base-Backbone interact. energy: -0.236 local terms energy: -283.153789 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1013.634274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.634274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.234274 (E_RNA) where: Base-Base interactions energy: -577.387 where: short stacking energy: -233.427 Base-Backbone interact. energy: -0.942 local terms energy: -285.904720 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -46.707 tors. eta vs tors. theta energy: -77.870 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -966.170800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.170800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.970800 (E_RNA) where: Base-Base interactions energy: -554.237 where: short stacking energy: -239.272 Base-Backbone interact. energy: -1.453 local terms energy: -259.280500 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -60.054 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -981.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.146413 (E_RNA) where: Base-Base interactions energy: -573.835 where: short stacking energy: -248.924 Base-Backbone interact. energy: 0.335 local terms energy: -256.646384 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -899.619406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.619406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.419406 (E_RNA) where: Base-Base interactions energy: -507.375 where: short stacking energy: -222.994 Base-Backbone interact. energy: 1.862 local terms energy: -251.906793 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: -142.200 (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: 390 Temperature: 1.200000 Total energy: -815.759555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.759555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.759555 (E_RNA) where: Base-Base interactions energy: -448.616 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.315 local terms energy: -222.828718 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -52.395 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: -144.000 (S_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: 390 Temperature: 1.250000 Total energy: -830.413971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.413971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.813971 (E_RNA) where: Base-Base interactions energy: -455.917 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.282 local terms energy: -226.614884 where: bonds (distance) C4'-P energy: -53.769 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -844.021610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.021610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.821610 (E_RNA) where: Base-Base interactions energy: -487.139 where: short stacking energy: -202.565 Base-Backbone interact. energy: -0.674 local terms energy: -214.008609 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -56.609 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.673 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -736.113639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.113639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.713639 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -154.675 Base-Backbone interact. energy: 2.496 local terms energy: -204.639137 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1043.309154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.309154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.309154 (E_RNA) where: Base-Base interactions energy: -632.646 where: short stacking energy: -259.279 Base-Backbone interact. energy: 0.282 local terms energy: -275.944472 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1040.288345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.288345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.488345 (E_RNA) where: Base-Base interactions energy: -608.989 where: short stacking energy: -262.574 Base-Backbone interact. energy: -1.007 local terms energy: -284.492422 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1008.447763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.447763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.047763 (E_RNA) where: Base-Base interactions energy: -586.543 where: short stacking energy: -256.000 Base-Backbone interact. energy: -0.731 local terms energy: -271.774161 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -995.288249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.288249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.888249 (E_RNA) where: Base-Base interactions energy: -585.683 where: short stacking energy: -221.617 Base-Backbone interact. energy: -0.592 local terms energy: -259.612856 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -48.110 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -946.417168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.417168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.217168 (E_RNA) where: Base-Base interactions energy: -521.433 where: short stacking energy: -236.214 Base-Backbone interact. energy: 0.575 local terms energy: -274.358401 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -920.171076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.171076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.371076 (E_RNA) where: Base-Base interactions energy: -531.220 where: short stacking energy: -204.831 Base-Backbone interact. energy: -1.109 local terms energy: -242.042370 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -61.476 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -858.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.076474 (E_RNA) where: Base-Base interactions energy: -500.450 where: short stacking energy: -212.239 Base-Backbone interact. energy: -0.797 local terms energy: -227.829855 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -57.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -862.480853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.480853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.080853 (E_RNA) where: Base-Base interactions energy: -490.146 where: short stacking energy: -209.562 Base-Backbone interact. energy: 4.106 local terms energy: -227.040303 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -816.863060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.863060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063060 (E_RNA) where: Base-Base interactions energy: -472.663 where: short stacking energy: -175.919 Base-Backbone interact. energy: 0.313 local terms energy: -198.712831 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -717.504492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.504492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.504493 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -156.283 Base-Backbone interact. energy: 0.798 local terms energy: -179.519153 where: bonds (distance) C4'-P energy: -40.521 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1060.966033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.966033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.566033 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -261.230 Base-Backbone interact. energy: -0.274 local terms energy: -286.794278 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -60.536 flat angles P-C4'-P energy: -46.272 tors. eta vs tors. theta energy: -73.753 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1029.866947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.866947 (E_RNA) where: Base-Base interactions energy: -620.234 where: short stacking energy: -249.813 Base-Backbone interact. energy: -0.698 local terms energy: -273.935327 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -64.788 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1015.338660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.338660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.938660 (E_RNA) where: Base-Base interactions energy: -579.800 where: short stacking energy: -246.958 Base-Backbone interact. energy: -0.942 local terms energy: -285.197341 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -77.028 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -962.357534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.357534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.957534 (E_RNA) where: Base-Base interactions energy: -570.303 where: short stacking energy: -229.761 Base-Backbone interact. energy: -0.238 local terms energy: -242.416337 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -66.673 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -914.588662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.588662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.988662 (E_RNA) where: Base-Base interactions energy: -515.813 where: short stacking energy: -217.972 Base-Backbone interact. energy: -1.232 local terms energy: -249.943899 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -57.377 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -920.840741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.840741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.440741 (E_RNA) where: Base-Base interactions energy: -518.854 where: short stacking energy: -219.462 Base-Backbone interact. energy: -0.840 local terms energy: -251.746779 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -56.816 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -879.207483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.207483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.207483 (E_RNA) where: Base-Base interactions energy: -510.383 where: short stacking energy: -201.380 Base-Backbone interact. energy: 0.598 local terms energy: -225.422608 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -791.989412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.989412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.789412 (E_RNA) where: Base-Base interactions energy: -447.522 where: short stacking energy: -180.120 Base-Backbone interact. energy: -1.301 local terms energy: -209.966848 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -787.390474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.390474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.190474 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.886 local terms energy: -202.140340 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -725.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939965 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -162.344 Base-Backbone interact. energy: -1.584 local terms energy: -195.250526 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1052.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.486167 (E_RNA) where: Base-Base interactions energy: -605.839 where: short stacking energy: -270.834 Base-Backbone interact. energy: -0.330 local terms energy: -297.317224 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -57.372 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1024.573822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.573822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.773822 (E_RNA) where: Base-Base interactions energy: -616.313 where: short stacking energy: -233.273 Base-Backbone interact. energy: 0.167 local terms energy: -271.627786 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -63.502 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1005.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.270841 (E_RNA) where: Base-Base interactions energy: -577.827 where: short stacking energy: -241.795 Base-Backbone interact. energy: -0.596 local terms energy: -277.847638 where: bonds (distance) C4'-P energy: -54.950 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -58.669 flat angles P-C4'-P energy: -41.080 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -972.435512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.435512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.035512 (E_RNA) where: Base-Base interactions energy: -557.973 where: short stacking energy: -244.850 Base-Backbone interact. energy: -0.137 local terms energy: -264.925874 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -951.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.348240 (E_RNA) where: Base-Base interactions energy: -558.471 where: short stacking energy: -244.670 Base-Backbone interact. energy: 0.190 local terms energy: -246.067402 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -64.924 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -919.410425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.410425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.610425 (E_RNA) where: Base-Base interactions energy: -517.028 where: short stacking energy: -214.831 Base-Backbone interact. energy: -0.506 local terms energy: -256.076577 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -898.210005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.210005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.610005 (E_RNA) where: Base-Base interactions energy: -521.132 where: short stacking energy: -219.831 Base-Backbone interact. energy: 0.252 local terms energy: -229.730146 where: bonds (distance) C4'-P energy: -42.218 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -60.738 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -838.326787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.326787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.926787 (E_RNA) where: Base-Base interactions energy: -473.386 where: short stacking energy: -197.116 Base-Backbone interact. energy: 0.612 local terms energy: -216.152772 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -766.767937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.767937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.167937 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -181.654 Base-Backbone interact. energy: 0.709 local terms energy: -198.300626 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -756.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739819 (E_RNA) where: Base-Base interactions energy: -422.330 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.914 local terms energy: -183.495501 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1063.783842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.783842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.983842 (E_RNA) where: Base-Base interactions energy: -623.103 where: short stacking energy: -269.133 Base-Backbone interact. energy: -0.476 local terms energy: -294.404003 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1012.721881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.721881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.921881 (E_RNA) where: Base-Base interactions energy: -600.549 where: short stacking energy: -223.229 Base-Backbone interact. energy: -0.930 local terms energy: -274.443070 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1006.650150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.650150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.450150 (E_RNA) where: Base-Base interactions energy: -585.759 where: short stacking energy: -244.318 Base-Backbone interact. energy: -0.867 local terms energy: -268.823575 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -966.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.701380 (E_RNA) where: Base-Base interactions energy: -541.125 where: short stacking energy: -231.158 Base-Backbone interact. energy: -1.733 local terms energy: -272.843697 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -955.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.382130 (E_RNA) where: Base-Base interactions energy: -544.510 where: short stacking energy: -238.666 Base-Backbone interact. energy: 0.091 local terms energy: -259.963917 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -55.338 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -958.794078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.794078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.194078 (E_RNA) where: Base-Base interactions energy: -553.218 where: short stacking energy: -234.310 Base-Backbone interact. energy: 3.750 local terms energy: -261.726551 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -68.437 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -874.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.780655 (E_RNA) where: Base-Base interactions energy: -508.018 where: short stacking energy: -212.044 Base-Backbone interact. energy: 0.854 local terms energy: -223.616561 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -842.831849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.831849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.831849 (E_RNA) where: Base-Base interactions energy: -488.342 where: short stacking energy: -185.530 Base-Backbone interact. energy: -0.885 local terms energy: -209.604826 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -50.874 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -812.443065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.443065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.643065 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.274 local terms energy: -224.947277 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -785.811065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.811065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.811065 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -175.206 Base-Backbone interact. energy: -1.207 local terms energy: -222.185912 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1054.778597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.778597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.378597 (E_RNA) where: Base-Base interactions energy: -616.058 where: short stacking energy: -267.137 Base-Backbone interact. energy: 0.287 local terms energy: -289.608089 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -65.776 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -81.165 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1021.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.410467 (E_RNA) where: Base-Base interactions energy: -630.446 where: short stacking energy: -243.348 Base-Backbone interact. energy: -2.661 local terms energy: -249.303460 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -985.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.555022 (E_RNA) where: Base-Base interactions energy: -563.017 where: short stacking energy: -238.867 Base-Backbone interact. energy: -0.780 local terms energy: -273.757917 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -43.547 tors. eta vs tors. theta energy: -70.212 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -980.087335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.087335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.887335 (E_RNA) where: Base-Base interactions energy: -581.018 where: short stacking energy: -236.964 Base-Backbone interact. energy: 0.187 local terms energy: -248.056838 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -983.912032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.912032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.312032 (E_RNA) where: Base-Base interactions energy: -573.097 where: short stacking energy: -248.428 Base-Backbone interact. energy: -1.025 local terms energy: -262.189951 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -66.590 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -960.822026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.822026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.422026 (E_RNA) where: Base-Base interactions energy: -547.105 where: short stacking energy: -218.201 Base-Backbone interact. energy: -0.140 local terms energy: -264.177312 where: bonds (distance) C4'-P energy: -48.626 bonds (distance) P-C4' energy: -56.611 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -883.437604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.437604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.037604 (E_RNA) where: Base-Base interactions energy: -516.558 where: short stacking energy: -204.771 Base-Backbone interact. energy: -2.047 local terms energy: -215.432407 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -62.417 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -861.069624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.069624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.269624 (E_RNA) where: Base-Base interactions energy: -485.133 where: short stacking energy: -203.445 Base-Backbone interact. energy: 1.754 local terms energy: -231.889831 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -801.686421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.086421 (E_RNA) where: Base-Base interactions energy: -437.693 where: short stacking energy: -169.869 Base-Backbone interact. energy: -2.200 local terms energy: -232.193842 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -55.426 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -751.088094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.088094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.288094 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -166.645 Base-Backbone interact. energy: 0.145 local terms energy: -207.240290 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1040.677626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.677626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.077626 (E_RNA) where: Base-Base interactions energy: -608.764 where: short stacking energy: -254.760 Base-Backbone interact. energy: 0.945 local terms energy: -285.258910 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -63.101 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -75.753 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1041.542503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.542503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.942503 (E_RNA) where: Base-Base interactions energy: -635.236 where: short stacking energy: -241.667 Base-Backbone interact. energy: -1.360 local terms energy: -266.345977 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1002.966354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.966354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.566354 (E_RNA) where: Base-Base interactions energy: -582.206 where: short stacking energy: -236.936 Base-Backbone interact. energy: 1.342 local terms energy: -272.701820 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -51.801 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -73.221 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -994.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.763059 (E_RNA) where: Base-Base interactions energy: -580.512 where: short stacking energy: -252.350 Base-Backbone interact. energy: -0.421 local terms energy: -267.829599 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -946.565536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.565536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.965536 (E_RNA) where: Base-Base interactions energy: -556.893 where: short stacking energy: -214.079 Base-Backbone interact. energy: -0.176 local terms energy: -241.896809 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -946.321207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.321207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.521207 (E_RNA) where: Base-Base interactions energy: -540.345 where: short stacking energy: -214.807 Base-Backbone interact. energy: -0.992 local terms energy: -259.184228 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -40.528 tors. eta vs tors. theta energy: -64.130 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -877.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.329295 (E_RNA) where: Base-Base interactions energy: -496.032 where: short stacking energy: -198.901 Base-Backbone interact. energy: -1.291 local terms energy: -231.006185 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -56.001 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -834.985296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.985296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.385296 (E_RNA) where: Base-Base interactions energy: -472.131 where: short stacking energy: -174.938 Base-Backbone interact. energy: 0.938 local terms energy: -216.192571 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -767.924465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.924465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.724465 (E_RNA) where: Base-Base interactions energy: -436.372 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.145 local terms energy: -198.207585 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -757.383315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.383315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.983315 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.790 local terms energy: -209.183088 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1057.289706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.289706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.089706 (E_RNA) where: Base-Base interactions energy: -609.954 where: short stacking energy: -260.895 Base-Backbone interact. energy: -1.560 local terms energy: -294.575741 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -77.027 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1041.492963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.492963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.892963 (E_RNA) where: Base-Base interactions energy: -620.608 where: short stacking energy: -254.670 Base-Backbone interact. energy: 0.686 local terms energy: -273.970813 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1032.338820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.338820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.738820 (E_RNA) where: Base-Base interactions energy: -622.985 where: short stacking energy: -253.266 Base-Backbone interact. energy: -0.577 local terms energy: -270.177367 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -54.981 flat angles P-C4'-P energy: -37.715 tors. eta vs tors. theta energy: -66.796 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -981.741252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.741252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.141252 (E_RNA) where: Base-Base interactions energy: -559.819 where: short stacking energy: -238.810 Base-Backbone interact. energy: -0.747 local terms energy: -273.575554 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -59.614 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -907.499600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.499600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.099600 (E_RNA) where: Base-Base interactions energy: -500.952 where: short stacking energy: -213.856 Base-Backbone interact. energy: -0.305 local terms energy: -256.843093 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -942.002625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.002625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.202625 (E_RNA) where: Base-Base interactions energy: -549.866 where: short stacking energy: -233.718 Base-Backbone interact. energy: -0.171 local terms energy: -246.166155 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -74.019 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -833.203828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.203828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.003828 (E_RNA) where: Base-Base interactions energy: -464.852 where: short stacking energy: -181.636 Base-Backbone interact. energy: -1.621 local terms energy: -215.530617 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -825.479534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.479534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.279534 (E_RNA) where: Base-Base interactions energy: -460.666 where: short stacking energy: -179.834 Base-Backbone interact. energy: 1.710 local terms energy: -215.324003 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -760.285384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.285384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.285384 (E_RNA) where: Base-Base interactions energy: -427.087 where: short stacking energy: -172.516 Base-Backbone interact. energy: 1.627 local terms energy: -208.825292 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -751.442837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.442837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.642837 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.106 local terms energy: -186.334420 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1036.188880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.188880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.588880 (E_RNA) where: Base-Base interactions energy: -600.950 where: short stacking energy: -238.726 Base-Backbone interact. energy: 0.391 local terms energy: -288.029449 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1018.883695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.883695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.483695 (E_RNA) where: Base-Base interactions energy: -598.341 where: short stacking energy: -229.786 Base-Backbone interact. energy: -0.497 local terms energy: -270.645858 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1034.992069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.992069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.192069 (E_RNA) where: Base-Base interactions energy: -620.582 where: short stacking energy: -244.849 Base-Backbone interact. energy: -0.504 local terms energy: -277.105635 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1016.554521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.554521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.354521 (E_RNA) where: Base-Base interactions energy: -579.610 where: short stacking energy: -260.841 Base-Backbone interact. energy: -0.470 local terms energy: -285.274183 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -984.330398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.330398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.530398 (E_RNA) where: Base-Base interactions energy: -568.749 where: short stacking energy: -238.161 Base-Backbone interact. energy: -0.204 local terms energy: -269.577025 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -910.455502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.455502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.055502 (E_RNA) where: Base-Base interactions energy: -522.877 where: short stacking energy: -195.960 Base-Backbone interact. energy: -0.653 local terms energy: -237.525491 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -54.814 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -852.930288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.930288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.330288 (E_RNA) where: Base-Base interactions energy: -493.679 where: short stacking energy: -204.919 Base-Backbone interact. energy: 5.294 local terms energy: -216.946202 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -809.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.957217 (E_RNA) where: Base-Base interactions energy: -444.366 where: short stacking energy: -183.172 Base-Backbone interact. energy: 0.029 local terms energy: -217.619715 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -766.754165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.754165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.554165 (E_RNA) where: Base-Base interactions energy: -450.329 where: short stacking energy: -162.760 Base-Backbone interact. energy: 1.045 local terms energy: -184.269303 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -753.095036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.095036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.895036 (E_RNA) where: Base-Base interactions energy: -415.862 where: short stacking energy: -179.089 Base-Backbone interact. energy: 3.359 local terms energy: -207.391989 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1022.194847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.194847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.994847 (E_RNA) where: Base-Base interactions energy: -590.595 where: short stacking energy: -248.970 Base-Backbone interact. energy: 0.238 local terms energy: -289.637486 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -64.492 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1031.409240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.409240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.009240 (E_RNA) where: Base-Base interactions energy: -626.227 where: short stacking energy: -249.398 Base-Backbone interact. energy: -1.159 local terms energy: -263.623265 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: -140.400 (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: 399 Temperature: 1.000000 Total energy: -989.470326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.070326 (E_RNA) where: Base-Base interactions energy: -573.181 where: short stacking energy: -243.358 Base-Backbone interact. energy: -0.833 local terms energy: -266.056714 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -997.654780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.654780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.454780 (E_RNA) where: Base-Base interactions energy: -568.732 where: short stacking energy: -249.574 Base-Backbone interact. energy: -0.726 local terms energy: -276.996578 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -57.236 flat angles C4'-P-C4' energy: -58.140 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -930.709641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.709641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.509641 (E_RNA) where: Base-Base interactions energy: -526.703 where: short stacking energy: -227.650 Base-Backbone interact. energy: -0.807 local terms energy: -251.999809 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -61.229 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -898.016597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.616597 (E_RNA) where: Base-Base interactions energy: -502.493 where: short stacking energy: -217.070 Base-Backbone interact. energy: -5.045 local terms energy: -241.078988 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -854.118436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.118436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.118436 (E_RNA) where: Base-Base interactions energy: -495.771 where: short stacking energy: -185.806 Base-Backbone interact. energy: -0.802 local terms energy: -213.545806 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -771.866914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.866914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.666914 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -185.512 Base-Backbone interact. energy: 0.185 local terms energy: -222.017219 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -789.351156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.351156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751156 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -167.448 Base-Backbone interact. energy: 1.094 local terms energy: -211.852237 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -716.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426990 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -148.789 Base-Backbone interact. energy: 4.119 local terms energy: -195.380570 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1059.689609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.689609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.289609 (E_RNA) where: Base-Base interactions energy: -640.981 where: short stacking energy: -264.922 Base-Backbone interact. energy: -1.560 local terms energy: -276.749410 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -63.219 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1008.576944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.576944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.176944 (E_RNA) where: Base-Base interactions energy: -593.273 where: short stacking energy: -247.043 Base-Backbone interact. energy: -0.163 local terms energy: -265.741431 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -994.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.440550 (E_RNA) where: Base-Base interactions energy: -565.223 where: short stacking energy: -255.397 Base-Backbone interact. energy: -0.005 local terms energy: -278.213267 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1000.479717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.479717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.279717 (E_RNA) where: Base-Base interactions energy: -583.039 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.676 local terms energy: -265.564088 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -935.797515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.797515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.397515 (E_RNA) where: Base-Base interactions energy: -524.076 where: short stacking energy: -229.253 Base-Backbone interact. energy: -0.538 local terms energy: -261.783926 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -57.494 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -43.600 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -933.603312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.603312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.003312 (E_RNA) where: Base-Base interactions energy: -536.858 where: short stacking energy: -219.791 Base-Backbone interact. energy: -0.874 local terms energy: -248.272072 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -40.912 tors. eta vs tors. theta energy: -66.385 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -836.955234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.955234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.155234 (E_RNA) where: Base-Base interactions energy: -453.190 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.660 local terms energy: -246.304559 where: bonds (distance) C4'-P energy: -54.399 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -865.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460721 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -189.398 Base-Backbone interact. energy: 3.308 local terms energy: -241.479437 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -803.958984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.958984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.558984 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -188.591 Base-Backbone interact. energy: -0.168 local terms energy: -215.484925 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -681.949544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.949544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549544 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -144.464 Base-Backbone interact. energy: -1.808 local terms energy: -175.957497 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1035.603768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.603768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.003768 (E_RNA) where: Base-Base interactions energy: -614.710 where: short stacking energy: -259.295 Base-Backbone interact. energy: -2.333 local terms energy: -279.960689 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1022.155396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.155396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.955396 (E_RNA) where: Base-Base interactions energy: -600.186 where: short stacking energy: -253.725 Base-Backbone interact. energy: 0.636 local terms energy: -271.405619 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1013.528201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.528201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.928201 (E_RNA) where: Base-Base interactions energy: -583.423 where: short stacking energy: -242.780 Base-Backbone interact. energy: -0.651 local terms energy: -281.853885 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -976.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.355210 (E_RNA) where: Base-Base interactions energy: -575.029 where: short stacking energy: -234.068 Base-Backbone interact. energy: -1.475 local terms energy: -250.850930 where: bonds (distance) C4'-P energy: -53.735 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -942.186149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.186149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.786149 (E_RNA) where: Base-Base interactions energy: -538.205 where: short stacking energy: -232.288 Base-Backbone interact. energy: -1.671 local terms energy: -252.910337 where: bonds (distance) C4'-P energy: -46.850 bonds (distance) P-C4' energy: -57.836 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -59.821 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -923.057967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.057967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.457967 (E_RNA) where: Base-Base interactions energy: -523.405 where: short stacking energy: -219.191 Base-Backbone interact. energy: 0.880 local terms energy: -252.932535 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -58.972 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -801.507918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.507918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.507918 (E_RNA) where: Base-Base interactions energy: -444.037 where: short stacking energy: -195.761 Base-Backbone interact. energy: -2.601 local terms energy: -219.869679 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -827.895597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.895597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.895597 (E_RNA) where: Base-Base interactions energy: -454.103 where: short stacking energy: -196.798 Base-Backbone interact. energy: -0.400 local terms energy: -229.393121 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -54.532 Dist. restrs. and SS energy: -144.000 (S_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: 401 Temperature: 1.300000 Total energy: -840.252466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.252466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.452466 (E_RNA) where: Base-Base interactions energy: -493.756 where: short stacking energy: -206.362 Base-Backbone interact. energy: 1.746 local terms energy: -202.442427 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -44.521 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -658.705844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.705844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305844 (E_RNA) where: Base-Base interactions energy: -354.213 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.008 local terms energy: -182.085431 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -50.950 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1028.128084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.128084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.728084 (E_RNA) where: Base-Base interactions energy: -585.710 where: short stacking energy: -248.775 Base-Backbone interact. energy: -0.990 local terms energy: -292.028139 where: bonds (distance) C4'-P energy: -54.989 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -66.189 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1010.645323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.645323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.645323 (E_RNA) where: Base-Base interactions energy: -618.281 where: short stacking energy: -234.173 Base-Backbone interact. energy: -0.104 local terms energy: -257.259826 where: bonds (distance) C4'-P energy: -59.086 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1034.590101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.590101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.990101 (E_RNA) where: Base-Base interactions energy: -608.276 where: short stacking energy: -250.064 Base-Backbone interact. energy: -1.491 local terms energy: -277.222981 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -54.958 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -953.469426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.469426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.069426 (E_RNA) where: Base-Base interactions energy: -564.611 where: short stacking energy: -232.031 Base-Backbone interact. energy: 1.519 local terms energy: -240.977706 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -945.116806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.116806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.916806 (E_RNA) where: Base-Base interactions energy: -547.305 where: short stacking energy: -226.327 Base-Backbone interact. energy: -1.471 local terms energy: -245.140801 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -61.440 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -893.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.246932 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -220.317 Base-Backbone interact. energy: -0.837 local terms energy: -246.524384 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -802.563911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.563911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.563911 (E_RNA) where: Base-Base interactions energy: -460.205 where: short stacking energy: -183.473 Base-Backbone interact. energy: -1.444 local terms energy: -205.914592 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -857.051462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.051462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251462 (E_RNA) where: Base-Base interactions energy: -469.114 where: short stacking energy: -197.427 Base-Backbone interact. energy: 0.908 local terms energy: -243.045050 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -851.202714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.202714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.802714 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -190.243 Base-Backbone interact. energy: 1.775 local terms energy: -215.538497 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -691.942698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.942698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.142698 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -147.662 Base-Backbone interact. energy: -1.808 local terms energy: -184.775619 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1020.476373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.476373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.076373 (E_RNA) where: Base-Base interactions energy: -582.995 where: short stacking energy: -257.270 Base-Backbone interact. energy: -0.449 local terms energy: -287.632409 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1016.290999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.290999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.690999 (E_RNA) where: Base-Base interactions energy: -596.856 where: short stacking energy: -232.634 Base-Backbone interact. energy: -1.358 local terms energy: -270.476143 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -66.787 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -979.543571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.543571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.943571 (E_RNA) where: Base-Base interactions energy: -588.421 where: short stacking energy: -244.915 Base-Backbone interact. energy: -1.987 local terms energy: -259.535848 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -959.803965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.803965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.403965 (E_RNA) where: Base-Base interactions energy: -561.800 where: short stacking energy: -240.384 Base-Backbone interact. energy: -0.413 local terms energy: -248.190941 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -957.379753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.379753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.179753 (E_RNA) where: Base-Base interactions energy: -564.275 where: short stacking energy: -216.393 Base-Backbone interact. energy: -0.510 local terms energy: -241.395646 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -901.598363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.598363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.798363 (E_RNA) where: Base-Base interactions energy: -507.198 where: short stacking energy: -204.095 Base-Backbone interact. energy: -0.601 local terms energy: -247.999512 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -819.328834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.328834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.128834 (E_RNA) where: Base-Base interactions energy: -458.995 where: short stacking energy: -206.613 Base-Backbone interact. energy: -1.775 local terms energy: -225.358714 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -857.546688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.546688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.946688 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -189.127 Base-Backbone interact. energy: -1.242 local terms energy: -234.955371 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -858.603159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.603159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.803159 (E_RNA) where: Base-Base interactions energy: -491.643 where: short stacking energy: -199.574 Base-Backbone interact. energy: 0.067 local terms energy: -221.226817 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -726.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029243 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -149.057 Base-Backbone interact. energy: 2.014 local terms energy: -203.529276 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1026.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.200265 (E_RNA) where: Base-Base interactions energy: -603.246 where: short stacking energy: -242.678 Base-Backbone interact. energy: -0.787 local terms energy: -271.167878 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1028.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.576222 (E_RNA) where: Base-Base interactions energy: -576.722 where: short stacking energy: -229.360 Base-Backbone interact. energy: -0.580 local terms energy: -303.274596 where: bonds (distance) C4'-P energy: -56.752 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -993.642054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.642054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.442054 (E_RNA) where: Base-Base interactions energy: -582.159 where: short stacking energy: -252.009 Base-Backbone interact. energy: 1.778 local terms energy: -280.061166 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -62.440 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -71.068 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -962.422838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.422838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.022838 (E_RNA) where: Base-Base interactions energy: -559.329 where: short stacking energy: -241.646 Base-Backbone interact. energy: -1.117 local terms energy: -252.576671 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -963.202878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.202878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.402878 (E_RNA) where: Base-Base interactions energy: -559.690 where: short stacking energy: -220.667 Base-Backbone interact. energy: -1.189 local terms energy: -256.524007 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -59.664 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -918.886212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.886212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.486212 (E_RNA) where: Base-Base interactions energy: -509.185 where: short stacking energy: -229.723 Base-Backbone interact. energy: -0.489 local terms energy: -259.811910 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -51.236 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -71.662 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -867.384463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.384463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.584463 (E_RNA) where: Base-Base interactions energy: -489.936 where: short stacking energy: -198.069 Base-Backbone interact. energy: -0.291 local terms energy: -231.357680 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -55.697 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -822.587440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.587440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.187440 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -196.424 Base-Backbone interact. energy: -0.681 local terms energy: -237.483135 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -829.011983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.011983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.411983 (E_RNA) where: Base-Base interactions energy: -478.671 where: short stacking energy: -185.511 Base-Backbone interact. energy: -0.687 local terms energy: -211.054710 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -728.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.235246 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -175.459 Base-Backbone interact. energy: -1.729 local terms energy: -192.812056 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1024.604073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.604073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.204073 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -255.958 Base-Backbone interact. energy: 0.189 local terms energy: -273.880232 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -68.796 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1040.287289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.287289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.687289 (E_RNA) where: Base-Base interactions energy: -612.672 where: short stacking energy: -237.424 Base-Backbone interact. energy: -0.169 local terms energy: -279.846691 where: bonds (distance) C4'-P energy: -55.477 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -971.628778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.628778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.628778 (E_RNA) where: Base-Base interactions energy: -580.083 where: short stacking energy: -232.677 Base-Backbone interact. energy: 1.667 local terms energy: -258.213011 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -967.912380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.912380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.512380 (E_RNA) where: Base-Base interactions energy: -558.173 where: short stacking energy: -223.652 Base-Backbone interact. energy: -0.958 local terms energy: -259.381780 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -945.781537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.781537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.381537 (E_RNA) where: Base-Base interactions energy: -546.664 where: short stacking energy: -228.782 Base-Backbone interact. energy: -0.041 local terms energy: -249.675663 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -861.812854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.812854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.412854 (E_RNA) where: Base-Base interactions energy: -491.724 where: short stacking energy: -206.477 Base-Backbone interact. energy: 2.221 local terms energy: -222.910414 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -60.718 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -874.544033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.544033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.544033 (E_RNA) where: Base-Base interactions energy: -499.150 where: short stacking energy: -216.341 Base-Backbone interact. energy: -0.900 local terms energy: -230.493991 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -55.272 flat angles C4'-P-C4' energy: -58.796 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -58.537 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -828.709175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.709175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.309175 (E_RNA) where: Base-Base interactions energy: -458.431 where: short stacking energy: -193.353 Base-Backbone interact. energy: -0.252 local terms energy: -238.626054 where: bonds (distance) C4'-P energy: -47.581 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -57.608 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -814.987769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.987769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.787769 (E_RNA) where: Base-Base interactions energy: -456.080 where: short stacking energy: -190.581 Base-Backbone interact. energy: -1.016 local terms energy: -215.691399 where: bonds (distance) C4'-P energy: -48.863 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -725.351454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.351454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.751454 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.542 local terms energy: -204.010114 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -54.384 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1028.168026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.168026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.768026 (E_RNA) where: Base-Base interactions energy: -593.902 where: short stacking energy: -246.308 Base-Backbone interact. energy: -0.374 local terms energy: -284.492108 where: bonds (distance) C4'-P energy: -58.310 bonds (distance) P-C4' energy: -54.988 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1017.045606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.045606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.645606 (E_RNA) where: Base-Base interactions energy: -604.957 where: short stacking energy: -251.939 Base-Backbone interact. energy: -0.411 local terms energy: -262.277593 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1005.113139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.113139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.913139 (E_RNA) where: Base-Base interactions energy: -589.167 where: short stacking energy: -244.951 Base-Backbone interact. energy: 1.998 local terms energy: -266.744668 where: bonds (distance) C4'-P energy: -54.800 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -964.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.695981 (E_RNA) where: Base-Base interactions energy: -579.722 where: short stacking energy: -246.426 Base-Backbone interact. energy: -1.860 local terms energy: -248.113576 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -53.602 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -57.855 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -926.497944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.497944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.297944 (E_RNA) where: Base-Base interactions energy: -524.016 where: short stacking energy: -205.380 Base-Backbone interact. energy: -0.973 local terms energy: -250.309286 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -881.361893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.361893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.761893 (E_RNA) where: Base-Base interactions energy: -499.896 where: short stacking energy: -192.862 Base-Backbone interact. energy: -0.836 local terms energy: -233.029688 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -850.145284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.745284 (E_RNA) where: Base-Base interactions energy: -495.581 where: short stacking energy: -212.152 Base-Backbone interact. energy: -1.612 local terms energy: -203.552289 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -55.459 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -851.190650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.190650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.990650 (E_RNA) where: Base-Base interactions energy: -485.454 where: short stacking energy: -196.534 Base-Backbone interact. energy: 1.574 local terms energy: -225.110681 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -57.763 Dist. restrs. and SS energy: -142.200 (S_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: 406 Temperature: 1.300000 Total energy: -797.650395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.650395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.650395 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.295 local terms energy: -217.797685 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -711.319734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.319734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519734 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -133.799 Base-Backbone interact. energy: 1.703 local terms energy: -167.176180 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1030.502429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.502429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.302429 (E_RNA) where: Base-Base interactions energy: -596.965 where: short stacking energy: -256.622 Base-Backbone interact. energy: -2.105 local terms energy: -280.232049 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -60.594 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -81.009 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1016.210196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.210196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.010196 (E_RNA) where: Base-Base interactions energy: -586.949 where: short stacking energy: -252.298 Base-Backbone interact. energy: -0.457 local terms energy: -277.604181 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -71.287 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1008.571825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.571825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.371825 (E_RNA) where: Base-Base interactions energy: -584.380 where: short stacking energy: -243.618 Base-Backbone interact. energy: -1.771 local terms energy: -271.221500 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -947.835968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.835968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.235968 (E_RNA) where: Base-Base interactions energy: -554.347 where: short stacking energy: -213.075 Base-Backbone interact. energy: -1.232 local terms energy: -253.656269 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -44.505 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -952.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.536843 (E_RNA) where: Base-Base interactions energy: -540.458 where: short stacking energy: -217.436 Base-Backbone interact. energy: -0.357 local terms energy: -260.721367 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -897.087401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.087401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.087401 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -202.861 Base-Backbone interact. energy: -1.029 local terms energy: -248.298842 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -863.334075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.334075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.734075 (E_RNA) where: Base-Base interactions energy: -489.318 where: short stacking energy: -202.423 Base-Backbone interact. energy: -1.669 local terms energy: -224.746763 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -839.486206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.486206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.486206 (E_RNA) where: Base-Base interactions energy: -469.249 where: short stacking energy: -189.171 Base-Backbone interact. energy: -1.041 local terms energy: -225.195412 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -53.693 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -842.183508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.183508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.183508 (E_RNA) where: Base-Base interactions energy: -481.218 where: short stacking energy: -188.525 Base-Backbone interact. energy: 1.382 local terms energy: -218.347104 where: bonds (distance) C4'-P energy: -33.746 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -710.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208809 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.563 local terms energy: -183.436129 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1035.254828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.254828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.854828 (E_RNA) where: Base-Base interactions energy: -597.504 where: short stacking energy: -252.584 Base-Backbone interact. energy: -0.000 local terms energy: -288.350173 where: bonds (distance) C4'-P energy: -56.906 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -76.562 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1029.945435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.945435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.545435 (E_RNA) where: Base-Base interactions energy: -596.520 where: short stacking energy: -267.539 Base-Backbone interact. energy: 0.925 local terms energy: -284.950081 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -42.423 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -979.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.437614 (E_RNA) where: Base-Base interactions energy: -581.738 where: short stacking energy: -240.371 Base-Backbone interact. energy: -0.435 local terms energy: -264.264546 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -980.945158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.945158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.745158 (E_RNA) where: Base-Base interactions energy: -574.399 where: short stacking energy: -239.235 Base-Backbone interact. energy: 0.360 local terms energy: -255.706735 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -945.645930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.645930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.245930 (E_RNA) where: Base-Base interactions energy: -532.172 where: short stacking energy: -210.930 Base-Backbone interact. energy: -0.864 local terms energy: -263.209934 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -938.913745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.913745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.313745 (E_RNA) where: Base-Base interactions energy: -517.701 where: short stacking energy: -216.760 Base-Backbone interact. energy: -0.702 local terms energy: -272.911281 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -63.349 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -852.629188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.629188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.429188 (E_RNA) where: Base-Base interactions energy: -461.809 where: short stacking energy: -184.915 Base-Backbone interact. energy: -1.040 local terms energy: -238.580439 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -845.014497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.014497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.214497 (E_RNA) where: Base-Base interactions energy: -460.669 where: short stacking energy: -183.310 Base-Backbone interact. energy: -1.460 local terms energy: -237.084898 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -842.419211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.419211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.219211 (E_RNA) where: Base-Base interactions energy: -474.521 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.581 local terms energy: -216.117754 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -689.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.123912 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -146.746 Base-Backbone interact. energy: 0.177 local terms energy: -195.420927 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -51.840 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1064.997102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.997102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.397102 (E_RNA) where: Base-Base interactions energy: -623.365 where: short stacking energy: -281.768 Base-Backbone interact. energy: -0.969 local terms energy: -293.063262 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -80.830 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1002.317719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.317719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.317719 (E_RNA) where: Base-Base interactions energy: -607.483 where: short stacking energy: -248.137 Base-Backbone interact. energy: -0.965 local terms energy: -258.870075 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1018.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.314136 (E_RNA) where: Base-Base interactions energy: -589.298 where: short stacking energy: -262.171 Base-Backbone interact. energy: -1.204 local terms energy: -280.812195 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -77.283 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -965.769484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.369484 (E_RNA) where: Base-Base interactions energy: -554.354 where: short stacking energy: -226.601 Base-Backbone interact. energy: 0.187 local terms energy: -262.202298 where: bonds (distance) C4'-P energy: -56.311 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -982.413729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.413729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.013729 (E_RNA) where: Base-Base interactions energy: -578.544 where: short stacking energy: -248.395 Base-Backbone interact. energy: -0.848 local terms energy: -253.621712 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -893.380929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.380929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.980929 (E_RNA) where: Base-Base interactions energy: -538.155 where: short stacking energy: -216.842 Base-Backbone interact. energy: 0.276 local terms energy: -206.102413 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -53.551 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -862.417534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.417534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.017534 (E_RNA) where: Base-Base interactions energy: -475.222 where: short stacking energy: -189.325 Base-Backbone interact. energy: -1.706 local terms energy: -236.090407 where: bonds (distance) C4'-P energy: -51.001 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -874.044240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.044240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.644240 (E_RNA) where: Base-Base interactions energy: -502.002 where: short stacking energy: -211.707 Base-Backbone interact. energy: -0.307 local terms energy: -222.335152 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -60.001 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -798.284326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.284326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.084326 (E_RNA) where: Base-Base interactions energy: -452.988 where: short stacking energy: -166.739 Base-Backbone interact. energy: 0.271 local terms energy: -203.367965 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -665.531368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.531368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731368 (E_RNA) where: Base-Base interactions energy: -348.868 where: short stacking energy: -136.736 Base-Backbone interact. energy: -1.572 local terms energy: -196.291215 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1028.657709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.657709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.457709 (E_RNA) where: Base-Base interactions energy: -620.512 where: short stacking energy: -238.541 Base-Backbone interact. energy: -1.313 local terms energy: -273.632577 where: bonds (distance) C4'-P energy: -59.298 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1029.764642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.764642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.164642 (E_RNA) where: Base-Base interactions energy: -607.358 where: short stacking energy: -253.033 Base-Backbone interact. energy: -2.075 local terms energy: -272.731633 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -994.952807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.952807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.552807 (E_RNA) where: Base-Base interactions energy: -579.550 where: short stacking energy: -251.230 Base-Backbone interact. energy: -0.271 local terms energy: -265.732008 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -72.409 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -964.310522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.310522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.110522 (E_RNA) where: Base-Base interactions energy: -543.110 where: short stacking energy: -210.992 Base-Backbone interact. energy: -1.246 local terms energy: -268.754740 where: bonds (distance) C4'-P energy: -54.627 bonds (distance) P-C4' energy: -53.147 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -947.512163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.512163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.912163 (E_RNA) where: Base-Base interactions energy: -542.214 where: short stacking energy: -219.010 Base-Backbone interact. energy: -0.224 local terms energy: -257.473441 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -59.126 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -911.753737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.753737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.153737 (E_RNA) where: Base-Base interactions energy: -524.252 where: short stacking energy: -213.723 Base-Backbone interact. energy: 1.088 local terms energy: -240.989917 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -870.292050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.292050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.692050 (E_RNA) where: Base-Base interactions energy: -498.487 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.902 local terms energy: -223.302994 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -844.889788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.889788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.889788 (E_RNA) where: Base-Base interactions energy: -478.385 where: short stacking energy: -201.874 Base-Backbone interact. energy: -1.299 local terms energy: -221.205828 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: -144.000 (S_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: 410 Temperature: 1.300000 Total energy: -828.508097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.508097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.908097 (E_RNA) where: Base-Base interactions energy: -458.651 where: short stacking energy: -187.946 Base-Backbone interact. energy: 0.599 local terms energy: -222.855565 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -702.057487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.057487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.457487 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -168.581 Base-Backbone interact. energy: -1.357 local terms energy: -182.521571 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1043.154923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.154923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.554923 (E_RNA) where: Base-Base interactions energy: -625.484 where: short stacking energy: -249.620 Base-Backbone interact. energy: -2.231 local terms energy: -276.839672 where: bonds (distance) C4'-P energy: -54.551 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -66.934 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -70.511 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1019.165764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.165764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.765764 (E_RNA) where: Base-Base interactions energy: -588.716 where: short stacking energy: -237.976 Base-Backbone interact. energy: 0.605 local terms energy: -281.654028 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -77.584 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -998.210901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.210901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.010901 (E_RNA) where: Base-Base interactions energy: -582.297 where: short stacking energy: -243.663 Base-Backbone interact. energy: -1.544 local terms energy: -263.170215 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -962.279384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.279384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.079384 (E_RNA) where: Base-Base interactions energy: -547.655 where: short stacking energy: -245.385 Base-Backbone interact. energy: -0.290 local terms energy: -263.133954 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -45.808 flat angles C4'-P-C4' energy: -56.378 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -72.622 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -938.120753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.120753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.520753 (E_RNA) where: Base-Base interactions energy: -558.456 where: short stacking energy: -227.161 Base-Backbone interact. energy: -0.150 local terms energy: -231.914705 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -31.239 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -921.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.563594 (E_RNA) where: Base-Base interactions energy: -545.801 where: short stacking energy: -219.469 Base-Backbone interact. energy: -0.240 local terms energy: -224.522558 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -893.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.705829 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -202.040 Base-Backbone interact. energy: 0.226 local terms energy: -237.110043 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -56.024 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -842.446011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.446011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.846011 (E_RNA) where: Base-Base interactions energy: -474.245 where: short stacking energy: -186.206 Base-Backbone interact. energy: 3.257 local terms energy: -223.857691 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -796.739044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.739044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.339044 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -173.012 Base-Backbone interact. energy: -0.611 local terms energy: -213.892768 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -742.246542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.246542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.846542 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -169.192 Base-Backbone interact. energy: 0.189 local terms energy: -234.647992 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: -113.400 (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: 412 Temperature: 0.900000 Total energy: -1049.288818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.288818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.688818 (E_RNA) where: Base-Base interactions energy: -622.462 where: short stacking energy: -240.527 Base-Backbone interact. energy: -3.880 local terms energy: -284.346049 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -61.320 flat angles P-C4'-P energy: -49.512 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1013.153498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.153498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.953498 (E_RNA) where: Base-Base interactions energy: -584.127 where: short stacking energy: -256.749 Base-Backbone interact. energy: 0.990 local terms energy: -278.816948 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1012.363332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.363332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.163332 (E_RNA) where: Base-Base interactions energy: -577.131 where: short stacking energy: -256.018 Base-Backbone interact. energy: 0.621 local terms energy: -284.653453 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -989.509900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.509900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.909900 (E_RNA) where: Base-Base interactions energy: -574.219 where: short stacking energy: -246.020 Base-Backbone interact. energy: -2.157 local terms energy: -265.533001 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -51.436 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -976.239183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.239183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.439183 (E_RNA) where: Base-Base interactions energy: -563.041 where: short stacking energy: -230.210 Base-Backbone interact. energy: -1.136 local terms energy: -266.262526 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -890.441154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.441154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.241154 (E_RNA) where: Base-Base interactions energy: -512.616 where: short stacking energy: -194.542 Base-Backbone interact. energy: -0.982 local terms energy: -225.642672 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -900.262203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.262203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.062203 (E_RNA) where: Base-Base interactions energy: -500.614 where: short stacking energy: -201.451 Base-Backbone interact. energy: 1.735 local terms energy: -250.183910 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -837.520760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.520760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.920760 (E_RNA) where: Base-Base interactions energy: -480.206 where: short stacking energy: -194.215 Base-Backbone interact. energy: -0.532 local terms energy: -209.182658 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -828.288321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.288321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.688321 (E_RNA) where: Base-Base interactions energy: -454.531 where: short stacking energy: -178.370 Base-Backbone interact. energy: -1.881 local terms energy: -224.275685 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -707.215579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.615579 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -150.826 Base-Backbone interact. energy: 0.263 local terms energy: -201.992207 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1048.233613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.233613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.433613 (E_RNA) where: Base-Base interactions energy: -644.049 where: short stacking energy: -255.865 Base-Backbone interact. energy: 0.398 local terms energy: -267.782685 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1021.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.608935 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -244.991 Base-Backbone interact. energy: 0.606 local terms energy: -280.390962 where: bonds (distance) C4'-P energy: -57.906 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1011.233056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.233056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.633056 (E_RNA) where: Base-Base interactions energy: -579.416 where: short stacking energy: -256.841 Base-Backbone interact. energy: -1.496 local terms energy: -282.720723 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -82.380 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -991.693114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.693114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.493114 (E_RNA) where: Base-Base interactions energy: -574.585 where: short stacking energy: -245.661 Base-Backbone interact. energy: -0.851 local terms energy: -265.056874 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -61.413 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -74.824 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -927.456204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.456204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.856204 (E_RNA) where: Base-Base interactions energy: -530.347 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.833 local terms energy: -248.675504 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -39.801 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -949.525819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.525819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.125819 (E_RNA) where: Base-Base interactions energy: -547.990 where: short stacking energy: -222.421 Base-Backbone interact. energy: -0.760 local terms energy: -251.375455 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -872.869045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.869045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.069045 (E_RNA) where: Base-Base interactions energy: -500.852 where: short stacking energy: -201.756 Base-Backbone interact. energy: 2.265 local terms energy: -228.482270 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -854.429743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.429743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.029743 (E_RNA) where: Base-Base interactions energy: -477.937 where: short stacking energy: -197.552 Base-Backbone interact. energy: -2.189 local terms energy: -224.903989 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -832.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.898117 (E_RNA) where: Base-Base interactions energy: -476.615 where: short stacking energy: -192.701 Base-Backbone interact. energy: -0.084 local terms energy: -213.199521 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -740.117993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.117993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.717993 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -168.632 Base-Backbone interact. energy: 2.439 local terms energy: -208.747611 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1048.366166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.366166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.766166 (E_RNA) where: Base-Base interactions energy: -638.201 where: short stacking energy: -263.073 Base-Backbone interact. energy: -1.129 local terms energy: -270.435800 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1003.855588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.855588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.655588 (E_RNA) where: Base-Base interactions energy: -579.640 where: short stacking energy: -245.428 Base-Backbone interact. energy: 0.734 local terms energy: -273.750123 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1000.353530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.353530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.153530 (E_RNA) where: Base-Base interactions energy: -567.730 where: short stacking energy: -242.966 Base-Backbone interact. energy: -1.414 local terms energy: -280.009569 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -54.651 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -40.020 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -968.234700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.234700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.034700 (E_RNA) where: Base-Base interactions energy: -531.775 where: short stacking energy: -238.526 Base-Backbone interact. energy: -1.274 local terms energy: -283.985331 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -61.691 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -934.755487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.755487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.355487 (E_RNA) where: Base-Base interactions energy: -540.685 where: short stacking energy: -218.226 Base-Backbone interact. energy: -0.659 local terms energy: -244.011323 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -912.600451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.600451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200451 (E_RNA) where: Base-Base interactions energy: -518.994 where: short stacking energy: -220.174 Base-Backbone interact. energy: -0.730 local terms energy: -243.476166 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -59.448 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -898.367141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.367141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.767141 (E_RNA) where: Base-Base interactions energy: -522.349 where: short stacking energy: -218.999 Base-Backbone interact. energy: 0.898 local terms energy: -229.316104 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -873.563515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.563515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.163515 (E_RNA) where: Base-Base interactions energy: -497.914 where: short stacking energy: -202.504 Base-Backbone interact. energy: 3.304 local terms energy: -229.553694 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -855.677880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.677880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.877880 (E_RNA) where: Base-Base interactions energy: -468.281 where: short stacking energy: -192.801 Base-Backbone interact. energy: -0.167 local terms energy: -241.429620 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -711.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801949 (E_RNA) where: Base-Base interactions energy: -391.012 where: short stacking energy: -155.931 Base-Backbone interact. energy: -1.776 local terms energy: -184.013409 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1046.864217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.864217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.064217 (E_RNA) where: Base-Base interactions energy: -636.715 where: short stacking energy: -257.030 Base-Backbone interact. energy: 4.077 local terms energy: -277.426583 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1028.291193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.291193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.891193 (E_RNA) where: Base-Base interactions energy: -590.165 where: short stacking energy: -268.816 Base-Backbone interact. energy: 0.078 local terms energy: -288.804411 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -998.458660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.458660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.858660 (E_RNA) where: Base-Base interactions energy: -577.852 where: short stacking energy: -248.747 Base-Backbone interact. energy: -1.293 local terms energy: -271.713735 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -70.817 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -949.414839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.414839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.414839 (E_RNA) where: Base-Base interactions energy: -558.996 where: short stacking energy: -229.407 Base-Backbone interact. energy: -1.452 local terms energy: -244.966148 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -976.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.464741 (E_RNA) where: Base-Base interactions energy: -555.486 where: short stacking energy: -229.077 Base-Backbone interact. energy: -1.941 local terms energy: -271.038213 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -36.394 tors. eta vs tors. theta energy: -72.046 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -923.146672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.146672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.546672 (E_RNA) where: Base-Base interactions energy: -517.605 where: short stacking energy: -214.528 Base-Backbone interact. energy: -1.195 local terms energy: -256.746269 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -35.143 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -871.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.705325 (E_RNA) where: Base-Base interactions energy: -496.490 where: short stacking energy: -187.871 Base-Backbone interact. energy: -0.747 local terms energy: -224.468876 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -880.477688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.477688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.877688 (E_RNA) where: Base-Base interactions energy: -512.862 where: short stacking energy: -222.232 Base-Backbone interact. energy: -1.459 local terms energy: -218.557030 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -833.680310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.680310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.080310 (E_RNA) where: Base-Base interactions energy: -468.026 where: short stacking energy: -175.582 Base-Backbone interact. energy: 3.772 local terms energy: -221.825951 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -727.097214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.097214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297214 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -155.823 Base-Backbone interact. energy: -1.667 local terms energy: -189.385707 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1061.506740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.506740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.906740 (E_RNA) where: Base-Base interactions energy: -622.587 where: short stacking energy: -261.113 Base-Backbone interact. energy: -2.050 local terms energy: -298.269559 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1027.408687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.408687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.008687 (E_RNA) where: Base-Base interactions energy: -605.178 where: short stacking energy: -264.472 Base-Backbone interact. energy: -1.448 local terms energy: -271.382827 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1032.220149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.220149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.420149 (E_RNA) where: Base-Base interactions energy: -598.166 where: short stacking energy: -256.340 Base-Backbone interact. energy: -0.878 local terms energy: -287.376317 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -79.574 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -956.171569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.971569 (E_RNA) where: Base-Base interactions energy: -536.292 where: short stacking energy: -226.097 Base-Backbone interact. energy: 0.446 local terms energy: -269.125047 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -59.039 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -967.213611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.213611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.013611 (E_RNA) where: Base-Base interactions energy: -549.931 where: short stacking energy: -214.595 Base-Backbone interact. energy: -1.262 local terms energy: -264.820137 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -929.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.231795 (E_RNA) where: Base-Base interactions energy: -552.404 where: short stacking energy: -199.029 Base-Backbone interact. energy: 0.740 local terms energy: -231.567942 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -55.241 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -865.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.088379 (E_RNA) where: Base-Base interactions energy: -501.208 where: short stacking energy: -206.667 Base-Backbone interact. energy: 0.113 local terms energy: -216.992922 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -883.090697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.090697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.890697 (E_RNA) where: Base-Base interactions energy: -499.073 where: short stacking energy: -193.438 Base-Backbone interact. energy: 0.800 local terms energy: -233.617530 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -38.619 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -824.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.796246 (E_RNA) where: Base-Base interactions energy: -460.320 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.290 local terms energy: -214.186292 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -751.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.195799 (E_RNA) where: Base-Base interactions energy: -429.438 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.660 local terms energy: -188.097723 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1046.278014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.278014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.478014 (E_RNA) where: Base-Base interactions energy: -636.013 where: short stacking energy: -268.927 Base-Backbone interact. energy: -3.372 local terms energy: -270.092873 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -61.228 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -74.790 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1043.338142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.338142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.738142 (E_RNA) where: Base-Base interactions energy: -601.892 where: short stacking energy: -248.709 Base-Backbone interact. energy: -0.913 local terms energy: -292.933283 where: bonds (distance) C4'-P energy: -56.112 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -79.247 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1009.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.695230 (E_RNA) where: Base-Base interactions energy: -565.332 where: short stacking energy: -244.092 Base-Backbone interact. energy: -1.209 local terms energy: -295.154196 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -984.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.421987 (E_RNA) where: Base-Base interactions energy: -578.601 where: short stacking energy: -241.262 Base-Backbone interact. energy: -1.311 local terms energy: -255.510043 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -928.597182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.597182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.597182 (E_RNA) where: Base-Base interactions energy: -534.821 where: short stacking energy: -230.393 Base-Backbone interact. energy: -0.573 local terms energy: -249.202908 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: -144.000 (S_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: 417 Temperature: 1.150000 Total energy: -929.996458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.996458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.796458 (E_RNA) where: Base-Base interactions energy: -562.350 where: short stacking energy: -235.617 Base-Backbone interact. energy: -0.387 local terms energy: -216.059268 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -62.428 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -874.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.238541 (E_RNA) where: Base-Base interactions energy: -503.676 where: short stacking energy: -192.955 Base-Backbone interact. energy: 2.604 local terms energy: -224.166542 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -55.118 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -831.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.156152 (E_RNA) where: Base-Base interactions energy: -473.394 where: short stacking energy: -188.039 Base-Backbone interact. energy: 11.193 local terms energy: -217.955577 where: bonds (distance) C4'-P energy: -46.974 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -842.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.732570 (E_RNA) where: Base-Base interactions energy: -488.431 where: short stacking energy: -185.451 Base-Backbone interact. energy: 0.370 local terms energy: -206.672440 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -724.227073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.227073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627073 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -155.165 Base-Backbone interact. energy: 0.923 local terms energy: -198.561650 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1045.051712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.051712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.251712 (E_RNA) where: Base-Base interactions energy: -619.540 where: short stacking energy: -253.705 Base-Backbone interact. energy: -1.589 local terms energy: -287.122573 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -56.108 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -77.485 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1039.735905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.535905 (E_RNA) where: Base-Base interactions energy: -614.768 where: short stacking energy: -257.710 Base-Backbone interact. energy: -1.103 local terms energy: -272.664583 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1022.575334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.575334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.375334 (E_RNA) where: Base-Base interactions energy: -583.918 where: short stacking energy: -257.401 Base-Backbone interact. energy: -0.720 local terms energy: -286.737875 where: bonds (distance) C4'-P energy: -63.442 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -77.067 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -985.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.314277 (E_RNA) where: Base-Base interactions energy: -574.761 where: short stacking energy: -249.887 Base-Backbone interact. energy: 0.023 local terms energy: -263.576498 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -67.165 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -961.557716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.557716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.357716 (E_RNA) where: Base-Base interactions energy: -561.632 where: short stacking energy: -227.676 Base-Backbone interact. energy: -0.203 local terms energy: -248.523295 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -39.740 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -912.536162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.536162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.136162 (E_RNA) where: Base-Base interactions energy: -508.710 where: short stacking energy: -212.254 Base-Backbone interact. energy: 0.707 local terms energy: -255.132984 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -896.925524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.925524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.325524 (E_RNA) where: Base-Base interactions energy: -526.741 where: short stacking energy: -209.459 Base-Backbone interact. energy: -2.032 local terms energy: -220.552471 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -809.885487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.885487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.285487 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -167.794 Base-Backbone interact. energy: -1.463 local terms energy: -218.352049 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -823.918896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.918896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.918896 (E_RNA) where: Base-Base interactions energy: -477.982 where: short stacking energy: -177.933 Base-Backbone interact. energy: -1.533 local terms energy: -200.403882 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -759.042815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.042815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.842815 (E_RNA) where: Base-Base interactions energy: -426.647 where: short stacking energy: -171.582 Base-Backbone interact. energy: 4.408 local terms energy: -203.604080 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1067.618608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.818608 (E_RNA) where: Base-Base interactions energy: -653.030 where: short stacking energy: -257.845 Base-Backbone interact. energy: -2.636 local terms energy: -275.152919 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -69.993 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1033.660618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.660618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.460618 (E_RNA) where: Base-Base interactions energy: -598.167 where: short stacking energy: -265.764 Base-Backbone interact. energy: -1.807 local terms energy: -282.486382 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -54.420 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1034.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.300907 (E_RNA) where: Base-Base interactions energy: -602.134 where: short stacking energy: -266.176 Base-Backbone interact. energy: -1.574 local terms energy: -283.592917 where: bonds (distance) C4'-P energy: -53.499 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -60.543 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -80.111 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -994.072755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.072755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.672755 (E_RNA) where: Base-Base interactions energy: -581.116 where: short stacking energy: -252.241 Base-Backbone interact. energy: -0.942 local terms energy: -271.615341 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -69.395 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -950.690515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.690515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.090515 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -229.856 Base-Backbone interact. energy: -0.747 local terms energy: -262.660709 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -71.833 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -886.619064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.619064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.019064 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -202.456 Base-Backbone interact. energy: -1.211 local terms energy: -242.297013 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -876.079181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.079181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.479181 (E_RNA) where: Base-Base interactions energy: -493.844 where: short stacking energy: -210.230 Base-Backbone interact. energy: 0.930 local terms energy: -235.565104 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -834.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.994281 (E_RNA) where: Base-Base interactions energy: -458.162 where: short stacking energy: -190.737 Base-Backbone interact. energy: -1.206 local terms energy: -225.626413 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -766.761379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.761379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.561379 (E_RNA) where: Base-Base interactions energy: -430.904 where: short stacking energy: -172.067 Base-Backbone interact. energy: 1.679 local terms energy: -186.336399 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -770.723071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.723071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.523071 (E_RNA) where: Base-Base interactions energy: -444.300 where: short stacking energy: -162.288 Base-Backbone interact. energy: -2.615 local terms energy: -190.607939 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -51.887 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1053.833198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.833198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.833198 (E_RNA) where: Base-Base interactions energy: -638.903 where: short stacking energy: -250.653 Base-Backbone interact. energy: -1.804 local terms energy: -278.126418 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1029.913968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.913968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.513968 (E_RNA) where: Base-Base interactions energy: -596.697 where: short stacking energy: -242.821 Base-Backbone interact. energy: 0.981 local terms energy: -284.797946 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -72.379 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1022.695513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.695513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.295513 (E_RNA) where: Base-Base interactions energy: -600.800 where: short stacking energy: -256.324 Base-Backbone interact. energy: 1.869 local terms energy: -274.364582 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -75.246 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -991.453128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.453128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.053128 (E_RNA) where: Base-Base interactions energy: -569.670 where: short stacking energy: -238.194 Base-Backbone interact. energy: 2.767 local terms energy: -275.149416 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -945.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.343850 (E_RNA) where: Base-Base interactions energy: -539.432 where: short stacking energy: -216.117 Base-Backbone interact. energy: -1.114 local terms energy: -257.797934 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -55.349 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -878.776900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.776900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.376900 (E_RNA) where: Base-Base interactions energy: -498.827 where: short stacking energy: -199.161 Base-Backbone interact. energy: -0.230 local terms energy: -230.320019 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -872.989842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.989842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.389842 (E_RNA) where: Base-Base interactions energy: -488.436 where: short stacking energy: -196.860 Base-Backbone interact. energy: -2.951 local terms energy: -234.002969 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -850.924187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.524187 (E_RNA) where: Base-Base interactions energy: -488.651 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.950 local terms energy: -220.923377 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: -140.400 (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: 420 Temperature: 1.300000 Total energy: -766.492805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.492805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.892805 (E_RNA) where: Base-Base interactions energy: -416.978 where: short stacking energy: -159.046 Base-Backbone interact. energy: 0.679 local terms energy: -211.593884 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -39.088 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -767.723121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.723121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.123121 (E_RNA) where: Base-Base interactions energy: -421.508 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.600 local terms energy: -207.015427 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1056.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.222258 (E_RNA) where: Base-Base interactions energy: -633.047 where: short stacking energy: -259.337 Base-Backbone interact. energy: -1.474 local terms energy: -283.701644 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1036.725236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.725236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.525236 (E_RNA) where: Base-Base interactions energy: -603.972 where: short stacking energy: -246.956 Base-Backbone interact. energy: 1.454 local terms energy: -283.007435 where: bonds (distance) C4'-P energy: -54.837 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -58.443 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -80.262 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -996.554682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.554682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.954682 (E_RNA) where: Base-Base interactions energy: -584.144 where: short stacking energy: -246.019 Base-Backbone interact. energy: -0.094 local terms energy: -264.716897 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -974.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.034009 (E_RNA) where: Base-Base interactions energy: -563.791 where: short stacking energy: -226.127 Base-Backbone interact. energy: -1.156 local terms energy: -262.086338 where: bonds (distance) C4'-P energy: -54.910 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -61.049 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -965.764437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.764437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.764437 (E_RNA) where: Base-Base interactions energy: -553.863 where: short stacking energy: -232.889 Base-Backbone interact. energy: -1.017 local terms energy: -266.884658 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: -144.000 (S_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: 421 Temperature: 1.150000 Total energy: -882.358842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.358842 (E_RNA) where: Base-Base interactions energy: -481.518 where: short stacking energy: -194.657 Base-Backbone interact. energy: 1.304 local terms energy: -258.144087 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -845.039227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.039227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.439227 (E_RNA) where: Base-Base interactions energy: -465.269 where: short stacking energy: -202.037 Base-Backbone interact. energy: 2.071 local terms energy: -234.241395 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -49.916 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -860.199259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.199259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.999259 (E_RNA) where: Base-Base interactions energy: -468.684 where: short stacking energy: -201.377 Base-Backbone interact. energy: 0.536 local terms energy: -240.851271 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -766.833906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.833906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033906 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -163.014 Base-Backbone interact. energy: 0.761 local terms energy: -191.681677 where: bonds (distance) C4'-P energy: -48.773 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -781.132996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.132996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.332996 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.771 local terms energy: -206.034143 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1066.834919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.834919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.834919 (E_RNA) where: Base-Base interactions energy: -637.735 where: short stacking energy: -257.105 Base-Backbone interact. energy: -0.601 local terms energy: -293.498685 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -76.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1052.088251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.088251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.488251 (E_RNA) where: Base-Base interactions energy: -623.839 where: short stacking energy: -265.172 Base-Backbone interact. energy: 0.962 local terms energy: -281.610836 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1005.522715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.522715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.922715 (E_RNA) where: Base-Base interactions energy: -585.968 where: short stacking energy: -248.597 Base-Backbone interact. energy: -0.413 local terms energy: -271.541716 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -72.142 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -976.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.991774 (E_RNA) where: Base-Base interactions energy: -553.602 where: short stacking energy: -232.986 Base-Backbone interact. energy: 0.042 local terms energy: -271.431788 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -71.396 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -987.577802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.577802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.177802 (E_RNA) where: Base-Base interactions energy: -579.326 where: short stacking energy: -265.223 Base-Backbone interact. energy: 1.328 local terms energy: -260.179717 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -904.519577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.519577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.919577 (E_RNA) where: Base-Base interactions energy: -505.912 where: short stacking energy: -209.087 Base-Backbone interact. energy: -0.643 local terms energy: -250.364587 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -862.477949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.477949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.077949 (E_RNA) where: Base-Base interactions energy: -496.155 where: short stacking energy: -194.460 Base-Backbone interact. energy: 2.702 local terms energy: -219.624800 where: bonds (distance) C4'-P energy: -44.607 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -821.030077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.030077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.430077 (E_RNA) where: Base-Base interactions energy: -442.586 where: short stacking energy: -172.869 Base-Backbone interact. energy: 0.897 local terms energy: -231.741671 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -53.720 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -838.542814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.542814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.142814 (E_RNA) where: Base-Base interactions energy: -489.645 where: short stacking energy: -182.271 Base-Backbone interact. energy: -1.038 local terms energy: -198.459704 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -746.306618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.306618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.306618 (E_RNA) where: Base-Base interactions energy: -414.150 where: short stacking energy: -172.546 Base-Backbone interact. energy: 0.158 local terms energy: -197.314537 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1061.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.502285 (E_RNA) where: Base-Base interactions energy: -643.960 where: short stacking energy: -261.967 Base-Backbone interact. energy: -1.281 local terms energy: -279.260797 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -77.066 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1048.187352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.187352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.987352 (E_RNA) where: Base-Base interactions energy: -612.579 where: short stacking energy: -271.714 Base-Backbone interact. energy: 0.103 local terms energy: -284.511258 where: bonds (distance) C4'-P energy: -55.438 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -80.542 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1030.794429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.794429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.594429 (E_RNA) where: Base-Base interactions energy: -591.247 where: short stacking energy: -249.689 Base-Backbone interact. energy: -1.532 local terms energy: -286.815404 where: bonds (distance) C4'-P energy: -56.745 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1000.772414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.772414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.372414 (E_RNA) where: Base-Base interactions energy: -578.228 where: short stacking energy: -263.021 Base-Backbone interact. energy: -3.327 local terms energy: -269.817600 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -76.439 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -959.864080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.864080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.664080 (E_RNA) where: Base-Base interactions energy: -562.032 where: short stacking energy: -230.911 Base-Backbone interact. energy: -1.401 local terms energy: -245.231213 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -893.581514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.581514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.781514 (E_RNA) where: Base-Base interactions energy: -503.480 where: short stacking energy: -207.536 Base-Backbone interact. energy: 3.052 local terms energy: -247.353449 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -880.001938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.001938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.401938 (E_RNA) where: Base-Base interactions energy: -506.240 where: short stacking energy: -208.556 Base-Backbone interact. energy: -0.065 local terms energy: -226.096886 where: bonds (distance) C4'-P energy: -52.191 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -836.334284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.134284 (E_RNA) where: Base-Base interactions energy: -471.405 where: short stacking energy: -192.973 Base-Backbone interact. energy: -2.243 local terms energy: -220.486358 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -783.639405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.639405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.039405 (E_RNA) where: Base-Base interactions energy: -441.913 where: short stacking energy: -166.909 Base-Backbone interact. energy: -1.457 local terms energy: -201.669468 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -715.308652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.308652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108652 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -148.588 Base-Backbone interact. energy: -1.214 local terms energy: -200.191277 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1047.252476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.252476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.852476 (E_RNA) where: Base-Base interactions energy: -611.665 where: short stacking energy: -263.231 Base-Backbone interact. energy: -0.923 local terms energy: -285.264718 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1045.825964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.825964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.825964 (E_RNA) where: Base-Base interactions energy: -636.790 where: short stacking energy: -259.928 Base-Backbone interact. energy: -1.836 local terms energy: -272.199763 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1021.184449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.184449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.584449 (E_RNA) where: Base-Base interactions energy: -589.491 where: short stacking energy: -231.219 Base-Backbone interact. energy: -2.044 local terms energy: -282.049344 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -67.170 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -965.057532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.057532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.257532 (E_RNA) where: Base-Base interactions energy: -556.370 where: short stacking energy: -232.704 Base-Backbone interact. energy: -0.199 local terms energy: -262.689268 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -70.489 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -974.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.171717 (E_RNA) where: Base-Base interactions energy: -563.596 where: short stacking energy: -241.804 Base-Backbone interact. energy: 0.309 local terms energy: -263.884060 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -63.706 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -62.654 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -903.086774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.086774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.686774 (E_RNA) where: Base-Base interactions energy: -529.797 where: short stacking energy: -227.794 Base-Backbone interact. energy: -0.297 local terms energy: -223.593063 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -868.094087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.094087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.294087 (E_RNA) where: Base-Base interactions energy: -490.119 where: short stacking energy: -190.858 Base-Backbone interact. energy: 0.003 local terms energy: -232.177661 where: bonds (distance) C4'-P energy: -51.510 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -882.488377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.488377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.288377 (E_RNA) where: Base-Base interactions energy: -506.676 where: short stacking energy: -202.231 Base-Backbone interact. energy: -0.766 local terms energy: -223.846735 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.538 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -788.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.809740 (E_RNA) where: Base-Base interactions energy: -453.383 where: short stacking energy: -179.427 Base-Backbone interact. energy: -0.840 local terms energy: -199.587067 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -40.014 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -737.441443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.441443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.241443 (E_RNA) where: Base-Base interactions energy: -400.770 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.652 local terms energy: -202.819866 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1046.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.609939 (E_RNA) where: Base-Base interactions energy: -596.129 where: short stacking energy: -273.604 Base-Backbone interact. energy: -0.146 local terms energy: -299.335002 where: bonds (distance) C4'-P energy: -66.275 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1029.841487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.841487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.241487 (E_RNA) where: Base-Base interactions energy: -611.480 where: short stacking energy: -244.150 Base-Backbone interact. energy: 2.518 local terms energy: -273.278606 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -42.855 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1013.403080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.403080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.403080 (E_RNA) where: Base-Base interactions energy: -615.118 where: short stacking energy: -258.035 Base-Backbone interact. energy: -0.956 local terms energy: -262.328438 where: bonds (distance) C4'-P energy: -51.122 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -989.927490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.927490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.327490 (E_RNA) where: Base-Base interactions energy: -572.831 where: short stacking energy: -251.145 Base-Backbone interact. energy: 0.320 local terms energy: -269.816622 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -968.256455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.256455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.856455 (E_RNA) where: Base-Base interactions energy: -558.765 where: short stacking energy: -219.352 Base-Backbone interact. energy: -1.351 local terms energy: -258.740585 where: bonds (distance) C4'-P energy: -46.220 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -47.188 tors. eta vs tors. theta energy: -56.416 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -872.829689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.829689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.629689 (E_RNA) where: Base-Base interactions energy: -480.525 where: short stacking energy: -193.149 Base-Backbone interact. energy: -1.587 local terms energy: -239.517573 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -886.883693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.883693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.683693 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -216.375 Base-Backbone interact. energy: -0.389 local terms energy: -219.655102 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -858.851473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.851473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.251473 (E_RNA) where: Base-Base interactions energy: -484.142 where: short stacking energy: -196.449 Base-Backbone interact. energy: -0.647 local terms energy: -226.462677 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -768.632520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.232520 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -170.403 Base-Backbone interact. energy: -1.033 local terms energy: -216.222190 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -682.841600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.841600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.641600 (E_RNA) where: Base-Base interactions energy: -382.156 where: short stacking energy: -172.031 Base-Backbone interact. energy: -1.176 local terms energy: -184.309496 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1042.328165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.328165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.728165 (E_RNA) where: Base-Base interactions energy: -609.973 where: short stacking energy: -256.041 Base-Backbone interact. energy: -0.596 local terms energy: -284.158897 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -58.187 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -76.414 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1053.920863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.920863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.520863 (E_RNA) where: Base-Base interactions energy: -613.774 where: short stacking energy: -263.258 Base-Backbone interact. energy: -0.924 local terms energy: -289.822585 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1022.975382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.975382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.175382 (E_RNA) where: Base-Base interactions energy: -615.950 where: short stacking energy: -246.799 Base-Backbone interact. energy: -0.416 local terms energy: -269.808861 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -54.358 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -989.895804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.895804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.895804 (E_RNA) where: Base-Base interactions energy: -581.577 where: short stacking energy: -241.789 Base-Backbone interact. energy: 0.005 local terms energy: -264.324469 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -57.042 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -77.055 Dist. restrs. and SS energy: -144.000 (S_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: 426 Temperature: 1.100000 Total energy: -964.262856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.262856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.062856 (E_RNA) where: Base-Base interactions energy: -559.995 where: short stacking energy: -211.166 Base-Backbone interact. energy: 1.808 local terms energy: -254.875517 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -871.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.053906 (E_RNA) where: Base-Base interactions energy: -468.249 where: short stacking energy: -181.452 Base-Backbone interact. energy: -1.859 local terms energy: -251.945811 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -56.506 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -897.874737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.874737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.474737 (E_RNA) where: Base-Base interactions energy: -523.813 where: short stacking energy: -215.696 Base-Backbone interact. energy: 0.601 local terms energy: -225.262446 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -55.854 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -63.082 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -861.354747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.354747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.154747 (E_RNA) where: Base-Base interactions energy: -481.331 where: short stacking energy: -203.061 Base-Backbone interact. energy: -1.422 local terms energy: -227.402348 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -774.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.517262 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -173.180 Base-Backbone interact. energy: -1.139 local terms energy: -208.942602 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -659.301169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.301169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101169 (E_RNA) where: Base-Base interactions energy: -354.206 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.137 local terms energy: -189.757882 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1072.172942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.172942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.972942 (E_RNA) where: Base-Base interactions energy: -632.389 where: short stacking energy: -279.866 Base-Backbone interact. energy: -0.229 local terms energy: -288.355707 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -82.736 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1051.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.335221 (E_RNA) where: Base-Base interactions energy: -620.595 where: short stacking energy: -263.391 Base-Backbone interact. energy: -1.917 local terms energy: -277.824033 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1011.581641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.581641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.381641 (E_RNA) where: Base-Base interactions energy: -604.771 where: short stacking energy: -235.392 Base-Backbone interact. energy: -1.219 local terms energy: -272.392023 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -67.235 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -971.565152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.565152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.165152 (E_RNA) where: Base-Base interactions energy: -550.703 where: short stacking energy: -229.012 Base-Backbone interact. energy: -2.421 local terms energy: -269.041259 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -984.452311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.452311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.252311 (E_RNA) where: Base-Base interactions energy: -588.739 where: short stacking energy: -241.279 Base-Backbone interact. energy: -1.011 local terms energy: -252.502877 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -881.835998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.835998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.235998 (E_RNA) where: Base-Base interactions energy: -503.273 where: short stacking energy: -199.172 Base-Backbone interact. energy: 5.140 local terms energy: -236.103096 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -53.559 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -878.691690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.691690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.091690 (E_RNA) where: Base-Base interactions energy: -498.062 where: short stacking energy: -210.626 Base-Backbone interact. energy: 0.026 local terms energy: -233.055241 where: bonds (distance) C4'-P energy: -49.114 bonds (distance) P-C4' energy: -41.159 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -864.769071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.769071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.169071 (E_RNA) where: Base-Base interactions energy: -481.700 where: short stacking energy: -186.843 Base-Backbone interact. energy: -1.121 local terms energy: -234.348355 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -53.834 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -815.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.164929 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -173.037 Base-Backbone interact. energy: 0.841 local terms energy: -229.425292 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -34.821 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -670.081628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.081628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681628 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.491 local terms energy: -187.564768 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1057.320267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.320267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.920267 (E_RNA) where: Base-Base interactions energy: -611.170 where: short stacking energy: -262.813 Base-Backbone interact. energy: -0.057 local terms energy: -296.693478 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -81.123 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1055.314490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.314490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.714490 (E_RNA) where: Base-Base interactions energy: -620.406 where: short stacking energy: -254.830 Base-Backbone interact. energy: 1.041 local terms energy: -288.349658 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1018.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.203473 (E_RNA) where: Base-Base interactions energy: -615.707 where: short stacking energy: -253.109 Base-Backbone interact. energy: 0.815 local terms energy: -266.310828 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -56.139 flat angles C4'-P-C4' energy: -54.093 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -972.252046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.252046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.652046 (E_RNA) where: Base-Base interactions energy: -569.710 where: short stacking energy: -241.193 Base-Backbone interact. energy: 0.673 local terms energy: -255.615016 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -40.665 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -962.473239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.473239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.873239 (E_RNA) where: Base-Base interactions energy: -569.416 where: short stacking energy: -236.598 Base-Backbone interact. energy: -0.644 local terms energy: -244.813569 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -891.991936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.991936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.191936 (E_RNA) where: Base-Base interactions energy: -494.772 where: short stacking energy: -207.167 Base-Backbone interact. energy: -0.449 local terms energy: -250.970358 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -871.878200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.878200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.478200 (E_RNA) where: Base-Base interactions energy: -486.347 where: short stacking energy: -200.531 Base-Backbone interact. energy: -1.010 local terms energy: -235.121574 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -845.887798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.887798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.487798 (E_RNA) where: Base-Base interactions energy: -481.994 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.448 local terms energy: -214.045433 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -813.205428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.205428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.605428 (E_RNA) where: Base-Base interactions energy: -462.530 where: short stacking energy: -190.616 Base-Backbone interact. energy: -1.383 local terms energy: -201.692452 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -699.452828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.452828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652828 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -165.278 Base-Backbone interact. energy: -1.867 local terms energy: -201.218055 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1059.791795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.791795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.391795 (E_RNA) where: Base-Base interactions energy: -626.647 where: short stacking energy: -266.708 Base-Backbone interact. energy: -0.308 local terms energy: -283.436737 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -78.876 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1050.881761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.881761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.281761 (E_RNA) where: Base-Base interactions energy: -613.176 where: short stacking energy: -252.623 Base-Backbone interact. energy: -2.139 local terms energy: -287.966268 where: bonds (distance) C4'-P energy: -54.469 bonds (distance) P-C4' energy: -55.680 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -39.478 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1006.893105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.893105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.693105 (E_RNA) where: Base-Base interactions energy: -608.529 where: short stacking energy: -240.873 Base-Backbone interact. energy: -0.873 local terms energy: -264.291133 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -43.705 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -966.524854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.124854 (E_RNA) where: Base-Base interactions energy: -556.596 where: short stacking energy: -228.386 Base-Backbone interact. energy: -0.510 local terms energy: -260.018833 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -961.149591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.149591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.149591 (E_RNA) where: Base-Base interactions energy: -542.411 where: short stacking energy: -242.443 Base-Backbone interact. energy: -1.248 local terms energy: -273.490460 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -71.804 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -897.777781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.777781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.377781 (E_RNA) where: Base-Base interactions energy: -510.597 where: short stacking energy: -205.179 Base-Backbone interact. energy: -0.525 local terms energy: -237.255191 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -58.077 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -855.093655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.093655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.693655 (E_RNA) where: Base-Base interactions energy: -488.224 where: short stacking energy: -196.794 Base-Backbone interact. energy: 0.230 local terms energy: -226.699862 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -54.731 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -855.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.524341 (E_RNA) where: Base-Base interactions energy: -485.421 where: short stacking energy: -188.573 Base-Backbone interact. energy: 0.294 local terms energy: -224.398037 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -833.030809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.030809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.430809 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -183.064 Base-Backbone interact. energy: -0.983 local terms energy: -224.531977 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -704.737218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.737218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.337218 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -160.534 Base-Backbone interact. energy: -1.029 local terms energy: -176.471096 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1087.615145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.615145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.215145 (E_RNA) where: Base-Base interactions energy: -654.307 where: short stacking energy: -267.003 Base-Backbone interact. energy: -0.023 local terms energy: -283.885110 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -79.357 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1039.386089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.386089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.586089 (E_RNA) where: Base-Base interactions energy: -603.112 where: short stacking energy: -265.115 Base-Backbone interact. energy: 2.033 local terms energy: -292.507306 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -57.061 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -78.222 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1014.125090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.125090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.525090 (E_RNA) where: Base-Base interactions energy: -602.977 where: short stacking energy: -240.082 Base-Backbone interact. energy: -0.456 local terms energy: -272.091592 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -986.932670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.932670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.532670 (E_RNA) where: Base-Base interactions energy: -565.195 where: short stacking energy: -242.833 Base-Backbone interact. energy: -0.776 local terms energy: -271.561747 where: bonds (distance) C4'-P energy: -53.234 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -61.878 flat angles P-C4'-P energy: -45.297 tors. eta vs tors. theta energy: -67.716 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -959.481557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.481557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.681557 (E_RNA) where: Base-Base interactions energy: -561.613 where: short stacking energy: -248.390 Base-Backbone interact. energy: -0.523 local terms energy: -251.545599 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -72.246 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -896.040724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.040724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.840724 (E_RNA) where: Base-Base interactions energy: -512.272 where: short stacking energy: -216.807 Base-Backbone interact. energy: 0.359 local terms energy: -241.927013 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: -142.200 (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: 430 Temperature: 1.200000 Total energy: -890.870896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.870896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.470896 (E_RNA) where: Base-Base interactions energy: -504.824 where: short stacking energy: -208.679 Base-Backbone interact. energy: 1.365 local terms energy: -238.011712 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -59.107 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -835.393131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.393131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.793131 (E_RNA) where: Base-Base interactions energy: -487.650 where: short stacking energy: -201.535 Base-Backbone interact. energy: -1.342 local terms energy: -198.801229 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -827.023218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.023218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.223218 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -174.759 Base-Backbone interact. energy: 0.882 local terms energy: -213.864288 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -42.578 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -685.446381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.446381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.046381 (E_RNA) where: Base-Base interactions energy: -384.775 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.593 local terms energy: -186.678359 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -52.407 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: -113.400 (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: 431 Temperature: 0.900000 Total energy: -1072.111628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.111628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.711628 (E_RNA) where: Base-Base interactions energy: -626.338 where: short stacking energy: -266.954 Base-Backbone interact. energy: -0.714 local terms energy: -295.659276 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -59.229 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -78.169 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1038.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.185840 (E_RNA) where: Base-Base interactions energy: -621.847 where: short stacking energy: -245.698 Base-Backbone interact. energy: -0.718 local terms energy: -279.621234 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1022.399697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.399697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.199697 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -260.622 Base-Backbone interact. energy: -1.253 local terms energy: -273.837073 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -48.216 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -964.144990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.144990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.544990 (E_RNA) where: Base-Base interactions energy: -545.507 where: short stacking energy: -252.543 Base-Backbone interact. energy: 1.147 local terms energy: -272.184988 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -962.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.525039 (E_RNA) where: Base-Base interactions energy: -554.961 where: short stacking energy: -230.664 Base-Backbone interact. energy: -1.312 local terms energy: -260.252021 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -897.398973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.398973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.998973 (E_RNA) where: Base-Base interactions energy: -509.111 where: short stacking energy: -196.532 Base-Backbone interact. energy: -1.133 local terms energy: -237.754948 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -56.601 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -871.831205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.831205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.431205 (E_RNA) where: Base-Base interactions energy: -475.690 where: short stacking energy: -189.115 Base-Backbone interact. energy: 3.451 local terms energy: -250.191283 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -58.368 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -869.287480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.087480 (E_RNA) where: Base-Base interactions energy: -509.387 where: short stacking energy: -203.126 Base-Backbone interact. energy: 2.577 local terms energy: -220.277788 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -830.145477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.145477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.745477 (E_RNA) where: Base-Base interactions energy: -454.619 where: short stacking energy: -186.010 Base-Backbone interact. energy: 0.347 local terms energy: -226.473427 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -689.478552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478552 (E_RNA) where: Base-Base interactions energy: -390.420 where: short stacking energy: -155.881 Base-Backbone interact. energy: -2.816 local terms energy: -179.242893 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1062.698997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.698997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.298997 (E_RNA) where: Base-Base interactions energy: -639.248 where: short stacking energy: -250.792 Base-Backbone interact. energy: -0.774 local terms energy: -273.276467 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -75.516 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1040.234814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.234814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.634814 (E_RNA) where: Base-Base interactions energy: -619.625 where: short stacking energy: -254.320 Base-Backbone interact. energy: -1.570 local terms energy: -280.440640 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1028.410496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.410496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.210496 (E_RNA) where: Base-Base interactions energy: -607.880 where: short stacking energy: -261.145 Base-Backbone interact. energy: -0.660 local terms energy: -268.670099 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -968.194951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.194951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.794951 (E_RNA) where: Base-Base interactions energy: -571.134 where: short stacking energy: -231.446 Base-Backbone interact. energy: -3.137 local terms energy: -244.523757 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -43.186 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -970.717473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.717473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.117473 (E_RNA) where: Base-Base interactions energy: -560.090 where: short stacking energy: -226.311 Base-Backbone interact. energy: -0.528 local terms energy: -262.500301 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -917.205923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.205923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.805923 (E_RNA) where: Base-Base interactions energy: -519.333 where: short stacking energy: -206.881 Base-Backbone interact. energy: 0.232 local terms energy: -248.704810 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -55.898 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -58.602 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -885.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.372105 (E_RNA) where: Base-Base interactions energy: -500.036 where: short stacking energy: -207.765 Base-Backbone interact. energy: -1.657 local terms energy: -234.679732 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -815.077156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.077156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.277156 (E_RNA) where: Base-Base interactions energy: -454.255 where: short stacking energy: -182.020 Base-Backbone interact. energy: 0.636 local terms energy: -215.657657 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -818.704795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.704795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.904795 (E_RNA) where: Base-Base interactions energy: -461.463 where: short stacking energy: -180.102 Base-Backbone interact. energy: -1.002 local terms energy: -210.440118 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -711.290417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.290417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290417 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -154.536 Base-Backbone interact. energy: -1.654 local terms energy: -200.977236 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1085.657975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.057975 (E_RNA) where: Base-Base interactions energy: -656.429 where: short stacking energy: -264.475 Base-Backbone interact. energy: -0.935 local terms energy: -280.693652 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -61.271 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -76.358 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1043.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.627387 (E_RNA) where: Base-Base interactions energy: -624.251 where: short stacking energy: -244.035 Base-Backbone interact. energy: -2.306 local terms energy: -276.070019 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -47.459 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1017.641284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.641284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.641284 (E_RNA) where: Base-Base interactions energy: -602.411 where: short stacking energy: -251.012 Base-Backbone interact. energy: -0.547 local terms energy: -270.683874 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: -144.000 (S_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: 433 Temperature: 1.050000 Total energy: -979.863944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.663944 (E_RNA) where: Base-Base interactions energy: -561.954 where: short stacking energy: -237.483 Base-Backbone interact. energy: -2.249 local terms energy: -264.461703 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -68.229 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -955.217434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.217434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.017434 (E_RNA) where: Base-Base interactions energy: -555.952 where: short stacking energy: -232.529 Base-Backbone interact. energy: -2.293 local terms energy: -245.772462 where: bonds (distance) C4'-P energy: -49.946 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -890.363020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.363020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.163020 (E_RNA) where: Base-Base interactions energy: -513.761 where: short stacking energy: -214.333 Base-Backbone interact. energy: 1.282 local terms energy: -226.684577 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -891.609448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.609448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.209448 (E_RNA) where: Base-Base interactions energy: -493.365 where: short stacking energy: -217.302 Base-Backbone interact. energy: -1.789 local terms energy: -247.055652 where: bonds (distance) C4'-P energy: -55.078 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -59.587 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -833.591610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.591610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.191610 (E_RNA) where: Base-Base interactions energy: -484.612 where: short stacking energy: -191.503 Base-Backbone interact. energy: -0.094 local terms energy: -199.485818 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -793.842852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.842852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.042852 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -164.413 Base-Backbone interact. energy: 0.664 local terms energy: -208.169711 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -680.169854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.169854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769854 (E_RNA) where: Base-Base interactions energy: -365.082 where: short stacking energy: -161.677 Base-Backbone interact. energy: 7.955 local terms energy: -200.643466 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1082.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.515599 (E_RNA) where: Base-Base interactions energy: -636.228 where: short stacking energy: -266.231 Base-Backbone interact. energy: -1.249 local terms energy: -296.038284 where: bonds (distance) C4'-P energy: -56.438 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1025.534776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.534776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.734776 (E_RNA) where: Base-Base interactions energy: -617.130 where: short stacking energy: -247.629 Base-Backbone interact. energy: -2.061 local terms energy: -269.543453 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1006.554345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.554345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.954345 (E_RNA) where: Base-Base interactions energy: -585.566 where: short stacking energy: -242.909 Base-Backbone interact. energy: -1.136 local terms energy: -272.252410 where: bonds (distance) C4'-P energy: -51.515 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -61.080 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -72.592 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -964.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.755992 (E_RNA) where: Base-Base interactions energy: -557.277 where: short stacking energy: -233.194 Base-Backbone interact. energy: -0.960 local terms energy: -256.519103 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -74.387 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -974.981448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.981448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.581448 (E_RNA) where: Base-Base interactions energy: -563.002 where: short stacking energy: -242.697 Base-Backbone interact. energy: -0.074 local terms energy: -262.505995 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -892.879808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.879808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.479808 (E_RNA) where: Base-Base interactions energy: -502.763 where: short stacking energy: -207.800 Base-Backbone interact. energy: 0.166 local terms energy: -240.883257 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -41.344 tors. eta vs tors. theta energy: -54.553 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -884.100782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.100782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.700782 (E_RNA) where: Base-Base interactions energy: -511.948 where: short stacking energy: -204.671 Base-Backbone interact. energy: 2.662 local terms energy: -225.414777 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -55.348 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -841.851914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.851914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.051914 (E_RNA) where: Base-Base interactions energy: -489.681 where: short stacking energy: -199.731 Base-Backbone interact. energy: 0.385 local terms energy: -206.755753 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -55.761 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -815.415299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.415299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.415299 (E_RNA) where: Base-Base interactions energy: -461.216 where: short stacking energy: -182.202 Base-Backbone interact. energy: -1.824 local terms energy: -208.375551 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -708.580600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.580600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780600 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -172.714 Base-Backbone interact. energy: -1.838 local terms energy: -185.579969 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1078.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.253302 (E_RNA) where: Base-Base interactions energy: -635.529 where: short stacking energy: -260.411 Base-Backbone interact. energy: -1.515 local terms energy: -292.209390 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -79.353 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1029.910563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.910563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.310563 (E_RNA) where: Base-Base interactions energy: -619.997 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.342 local terms energy: -270.971903 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1011.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.887912 (E_RNA) where: Base-Base interactions energy: -583.864 where: short stacking energy: -254.611 Base-Backbone interact. energy: -0.615 local terms energy: -279.409434 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -998.239126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.239126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.839126 (E_RNA) where: Base-Base interactions energy: -589.283 where: short stacking energy: -256.519 Base-Backbone interact. energy: 0.850 local terms energy: -260.406106 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -989.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.684125 (E_RNA) where: Base-Base interactions energy: -564.040 where: short stacking energy: -235.784 Base-Backbone interact. energy: -0.151 local terms energy: -277.493979 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -58.367 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -911.027736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.227736 (E_RNA) where: Base-Base interactions energy: -517.906 where: short stacking energy: -223.693 Base-Backbone interact. energy: -0.152 local terms energy: -247.169328 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -58.177 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -861.936803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.936803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.536803 (E_RNA) where: Base-Base interactions energy: -487.385 where: short stacking energy: -208.758 Base-Backbone interact. energy: 0.612 local terms energy: -225.763653 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -829.950419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.950419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.550419 (E_RNA) where: Base-Base interactions energy: -452.197 where: short stacking energy: -191.308 Base-Backbone interact. energy: -1.234 local terms energy: -236.119194 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: -140.400 (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: 435 Temperature: 1.300000 Total energy: -828.107724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.107724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.907724 (E_RNA) where: Base-Base interactions energy: -483.172 where: short stacking energy: -198.959 Base-Backbone interact. energy: 4.067 local terms energy: -206.802121 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -747.061063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.061063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061063 (E_RNA) where: Base-Base interactions energy: -437.306 where: short stacking energy: -166.744 Base-Backbone interact. energy: 1.272 local terms energy: -167.027239 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1086.533159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.533159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.133159 (E_RNA) where: Base-Base interactions energy: -644.489 where: short stacking energy: -276.588 Base-Backbone interact. energy: -1.333 local terms energy: -291.310573 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -43.998 tors. eta vs tors. theta energy: -78.759 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1005.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.830133 (E_RNA) where: Base-Base interactions energy: -591.516 where: short stacking energy: -233.465 Base-Backbone interact. energy: -2.125 local terms energy: -275.188803 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -57.938 flat angles C4'-P-C4' energy: -57.115 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1001.937086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.937086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.337086 (E_RNA) where: Base-Base interactions energy: -590.438 where: short stacking energy: -255.437 Base-Backbone interact. energy: -0.711 local terms energy: -263.187569 where: bonds (distance) C4'-P energy: -49.497 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -990.957259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.957259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.557259 (E_RNA) where: Base-Base interactions energy: -582.683 where: short stacking energy: -231.939 Base-Backbone interact. energy: 9.093 local terms energy: -267.966505 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -57.751 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -973.375858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.375858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.975858 (E_RNA) where: Base-Base interactions energy: -572.343 where: short stacking energy: -242.855 Base-Backbone interact. energy: -0.790 local terms energy: -250.842415 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -67.273 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -899.713752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.713752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.113752 (E_RNA) where: Base-Base interactions energy: -522.137 where: short stacking energy: -214.641 Base-Backbone interact. energy: -1.194 local terms energy: -228.782525 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -57.088 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -870.182354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.182354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.382354 (E_RNA) where: Base-Base interactions energy: -471.141 where: short stacking energy: -205.484 Base-Backbone interact. energy: -0.720 local terms energy: -252.521651 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -850.885626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.885626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.285626 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -196.446 Base-Backbone interact. energy: -0.990 local terms energy: -212.045289 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -846.640486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.640486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.640486 (E_RNA) where: Base-Base interactions energy: -483.387 where: short stacking energy: -197.296 Base-Backbone interact. energy: -0.720 local terms energy: -218.534076 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -54.301 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -747.664866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.664866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.264866 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -169.590 Base-Backbone interact. energy: 0.796 local terms energy: -193.699624 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1074.930749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.930749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.530749 (E_RNA) where: Base-Base interactions energy: -640.520 where: short stacking energy: -259.381 Base-Backbone interact. energy: 0.908 local terms energy: -285.918955 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -43.133 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1006.355544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.355544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.755544 (E_RNA) where: Base-Base interactions energy: -578.713 where: short stacking energy: -242.496 Base-Backbone interact. energy: -0.710 local terms energy: -279.332301 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -978.909604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.909604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.509604 (E_RNA) where: Base-Base interactions energy: -579.379 where: short stacking energy: -254.550 Base-Backbone interact. energy: -0.492 local terms energy: -267.639209 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -58.083 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -989.881753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.881753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.681753 (E_RNA) where: Base-Base interactions energy: -572.835 where: short stacking energy: -244.550 Base-Backbone interact. energy: -0.176 local terms energy: -265.670797 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -973.715446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.715446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.515446 (E_RNA) where: Base-Base interactions energy: -550.072 where: short stacking energy: -235.897 Base-Backbone interact. energy: -1.001 local terms energy: -271.442108 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -883.380018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.380018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.180018 (E_RNA) where: Base-Base interactions energy: -519.709 where: short stacking energy: -221.529 Base-Backbone interact. energy: 0.584 local terms energy: -213.055053 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -883.259450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.259450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.059450 (E_RNA) where: Base-Base interactions energy: -494.864 where: short stacking energy: -193.727 Base-Backbone interact. energy: 0.064 local terms energy: -237.259824 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -54.003 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -854.182182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.182182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.382182 (E_RNA) where: Base-Base interactions energy: -484.883 where: short stacking energy: -205.505 Base-Backbone interact. energy: -0.658 local terms energy: -222.841741 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -45.231 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -829.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.839322 (E_RNA) where: Base-Base interactions energy: -483.194 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.933 local terms energy: -201.712021 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -797.333643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.333643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.533643 (E_RNA) where: Base-Base interactions energy: -447.946 where: short stacking energy: -187.023 Base-Backbone interact. energy: -1.559 local terms energy: -211.027857 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1073.239607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.239607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.839607 (E_RNA) where: Base-Base interactions energy: -616.387 where: short stacking energy: -254.319 Base-Backbone interact. energy: -1.316 local terms energy: -306.136389 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1044.286255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.286255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.886255 (E_RNA) where: Base-Base interactions energy: -607.628 where: short stacking energy: -268.466 Base-Backbone interact. energy: 1.150 local terms energy: -288.408683 where: bonds (distance) C4'-P energy: -63.232 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -71.500 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1019.470897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.470897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.670897 (E_RNA) where: Base-Base interactions energy: -584.323 where: short stacking energy: -255.366 Base-Backbone interact. energy: -0.969 local terms energy: -288.379749 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -65.444 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -81.976 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -960.015853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.015853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.015853 (E_RNA) where: Base-Base interactions energy: -583.754 where: short stacking energy: -236.032 Base-Backbone interact. energy: -3.033 local terms energy: -238.228716 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -55.529 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -939.955434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.755434 (E_RNA) where: Base-Base interactions energy: -551.538 where: short stacking energy: -223.380 Base-Backbone interact. energy: -0.201 local terms energy: -237.016930 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -892.224346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.224346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.624346 (E_RNA) where: Base-Base interactions energy: -496.160 where: short stacking energy: -193.584 Base-Backbone interact. energy: 1.019 local terms energy: -249.483382 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -58.201 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -900.496397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.496397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.096397 (E_RNA) where: Base-Base interactions energy: -535.285 where: short stacking energy: -215.292 Base-Backbone interact. energy: -1.250 local terms energy: -223.561986 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: -140.400 (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: 438 Temperature: 1.250000 Total energy: -816.509783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.509783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.709783 (E_RNA) where: Base-Base interactions energy: -472.058 where: short stacking energy: -196.095 Base-Backbone interact. energy: -0.098 local terms energy: -198.554082 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -824.311186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.311186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.711186 (E_RNA) where: Base-Base interactions energy: -465.234 where: short stacking energy: -190.874 Base-Backbone interact. energy: -0.088 local terms energy: -211.388339 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -799.369015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.369015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.569015 (E_RNA) where: Base-Base interactions energy: -461.118 where: short stacking energy: -194.167 Base-Backbone interact. energy: 1.304 local terms energy: -211.754578 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1084.712132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.712132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.512132 (E_RNA) where: Base-Base interactions energy: -648.232 where: short stacking energy: -265.505 Base-Backbone interact. energy: -2.010 local terms energy: -283.270806 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -66.077 flat angles P-C4'-P energy: -43.784 tors. eta vs tors. theta energy: -77.194 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1031.892548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.892548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.692548 (E_RNA) where: Base-Base interactions energy: -628.951 where: short stacking energy: -268.324 Base-Backbone interact. energy: 2.682 local terms energy: -254.423202 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1018.792308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.792308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.592308 (E_RNA) where: Base-Base interactions energy: -602.212 where: short stacking energy: -261.020 Base-Backbone interact. energy: -0.680 local terms energy: -264.700094 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -982.146602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.146602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.746602 (E_RNA) where: Base-Base interactions energy: -560.439 where: short stacking energy: -248.352 Base-Backbone interact. energy: -0.900 local terms energy: -271.406811 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -56.262 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -961.319964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.319964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.119964 (E_RNA) where: Base-Base interactions energy: -576.744 where: short stacking energy: -233.295 Base-Backbone interact. energy: 0.531 local terms energy: -251.907051 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -896.070101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.070101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.070101 (E_RNA) where: Base-Base interactions energy: -515.331 where: short stacking energy: -203.864 Base-Backbone interact. energy: -0.454 local terms energy: -236.285444 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: -144.000 (S_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: 439 Temperature: 1.200000 Total energy: -862.855523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.855523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.655523 (E_RNA) where: Base-Base interactions energy: -516.208 where: short stacking energy: -214.948 Base-Backbone interact. energy: 0.337 local terms energy: -204.784787 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: -142.200 (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: 439 Temperature: 1.250000 Total energy: -860.182429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.182429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982429 (E_RNA) where: Base-Base interactions energy: -493.777 where: short stacking energy: -197.837 Base-Backbone interact. energy: -0.930 local terms energy: -214.275995 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -763.802578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.802578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.602578 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -178.912 Base-Backbone interact. energy: -0.657 local terms energy: -208.766565 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -770.467021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.467021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.067021 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -178.169 Base-Backbone interact. energy: 3.994 local terms energy: -211.412906 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1062.922767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.922767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.722767 (E_RNA) where: Base-Base interactions energy: -643.858 where: short stacking energy: -272.288 Base-Backbone interact. energy: 1.433 local terms energy: -269.297076 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -75.254 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1039.227869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.227869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.827869 (E_RNA) where: Base-Base interactions energy: -608.087 where: short stacking energy: -261.663 Base-Backbone interact. energy: -1.135 local terms energy: -280.606157 where: bonds (distance) C4'-P energy: -58.194 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -73.522 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -998.607876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.607876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.007876 (E_RNA) where: Base-Base interactions energy: -573.277 where: short stacking energy: -250.981 Base-Backbone interact. energy: -1.161 local terms energy: -276.569708 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -77.289 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -973.779371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.779371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.979371 (E_RNA) where: Base-Base interactions energy: -559.954 where: short stacking energy: -243.869 Base-Backbone interact. energy: -0.768 local terms energy: -267.256894 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -60.928 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -905.908288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.908288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.508288 (E_RNA) where: Base-Base interactions energy: -516.804 where: short stacking energy: -224.357 Base-Backbone interact. energy: 2.638 local terms energy: -242.342231 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -909.361315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.361315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.361315 (E_RNA) where: Base-Base interactions energy: -512.536 where: short stacking energy: -204.295 Base-Backbone interact. energy: -1.645 local terms energy: -260.180533 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -899.259639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.259639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.459639 (E_RNA) where: Base-Base interactions energy: -514.343 where: short stacking energy: -214.721 Base-Backbone interact. energy: -1.096 local terms energy: -238.020851 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -55.420 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -852.317489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.317489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.117489 (E_RNA) where: Base-Base interactions energy: -476.631 where: short stacking energy: -194.773 Base-Backbone interact. energy: -0.824 local terms energy: -223.663003 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -758.780037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.780037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.580037 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.361 local terms energy: -206.021855 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -739.855120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.855120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.855120 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.782 local terms energy: -191.903695 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1072.041587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.041587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.641587 (E_RNA) where: Base-Base interactions energy: -643.554 where: short stacking energy: -262.304 Base-Backbone interact. energy: -1.288 local terms energy: -277.800211 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1034.625577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.625577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.425577 (E_RNA) where: Base-Base interactions energy: -606.921 where: short stacking energy: -256.311 Base-Backbone interact. energy: 0.273 local terms energy: -276.778307 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -77.735 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -997.401794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.401794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.001794 (E_RNA) where: Base-Base interactions energy: -562.306 where: short stacking energy: -239.848 Base-Backbone interact. energy: -1.824 local terms energy: -283.872104 where: bonds (distance) C4'-P energy: -52.836 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -964.474352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.474352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.074352 (E_RNA) where: Base-Base interactions energy: -571.064 where: short stacking energy: -213.938 Base-Backbone interact. energy: 2.381 local terms energy: -246.390790 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -41.106 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -979.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.549172 (E_RNA) where: Base-Base interactions energy: -592.074 where: short stacking energy: -259.666 Base-Backbone interact. energy: 1.038 local terms energy: -240.513350 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -73.298 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -906.501008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.501008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.301008 (E_RNA) where: Base-Base interactions energy: -514.803 where: short stacking energy: -191.988 Base-Backbone interact. energy: -1.624 local terms energy: -238.873560 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -51.814 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -57.499 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -915.902584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.902584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.902584 (E_RNA) where: Base-Base interactions energy: -541.847 where: short stacking energy: -224.595 Base-Backbone interact. energy: -0.708 local terms energy: -238.347708 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -60.327 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -875.453961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.453961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.853961 (E_RNA) where: Base-Base interactions energy: -502.895 where: short stacking energy: -198.905 Base-Backbone interact. energy: 0.869 local terms energy: -225.827711 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -49.781 flat angles C4'-P-C4' energy: -55.216 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -743.881229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.881229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.681229 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.089 local terms energy: -196.166266 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -719.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.560423 (E_RNA) where: Base-Base interactions energy: -392.645 where: short stacking energy: -154.126 Base-Backbone interact. energy: 1.123 local terms energy: -188.037752 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -29.800 Dist. restrs. and SS energy: -140.400 (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: 442 Temperature: 0.900000 Total energy: -1074.968859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.968859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.768859 (E_RNA) where: Base-Base interactions energy: -641.327 where: short stacking energy: -266.122 Base-Backbone interact. energy: -1.000 local terms energy: -281.441659 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1013.655441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.655441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.455441 (E_RNA) where: Base-Base interactions energy: -599.314 where: short stacking energy: -240.418 Base-Backbone interact. energy: -0.813 local terms energy: -262.328999 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1010.036602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.036602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.836602 (E_RNA) where: Base-Base interactions energy: -591.214 where: short stacking energy: -242.470 Base-Backbone interact. energy: -1.890 local terms energy: -265.732061 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -976.149380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.149380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.749380 (E_RNA) where: Base-Base interactions energy: -548.144 where: short stacking energy: -237.414 Base-Backbone interact. energy: 1.502 local terms energy: -280.107722 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -75.882 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -969.422835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.422835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.622835 (E_RNA) where: Base-Base interactions energy: -562.184 where: short stacking energy: -251.648 Base-Backbone interact. energy: -0.344 local terms energy: -261.094825 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -69.293 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -932.288961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.288961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.888961 (E_RNA) where: Base-Base interactions energy: -532.852 where: short stacking energy: -212.511 Base-Backbone interact. energy: -1.574 local terms energy: -248.462764 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -905.041376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.241376 (E_RNA) where: Base-Base interactions energy: -536.520 where: short stacking energy: -211.601 Base-Backbone interact. energy: -1.089 local terms energy: -230.633297 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -49.456 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -861.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.741859 (E_RNA) where: Base-Base interactions energy: -491.998 where: short stacking energy: -193.024 Base-Backbone interact. energy: -1.356 local terms energy: -222.388573 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -708.529354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.529354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.529354 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -134.717 Base-Backbone interact. energy: 1.547 local terms energy: -204.277042 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -735.167317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.167317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367317 (E_RNA) where: Base-Base interactions energy: -411.042 where: short stacking energy: -166.351 Base-Backbone interact. energy: 3.533 local terms energy: -190.859153 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1077.819402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.819402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.419402 (E_RNA) where: Base-Base interactions energy: -643.579 where: short stacking energy: -271.722 Base-Backbone interact. energy: -1.632 local terms energy: -283.207476 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -46.089 tors. eta vs tors. theta energy: -78.555 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1011.751341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.751341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.751341 (E_RNA) where: Base-Base interactions energy: -603.537 where: short stacking energy: -256.418 Base-Backbone interact. energy: -0.981 local terms energy: -263.233684 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: -144.000 (S_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: 443 Temperature: 1.000000 Total energy: -996.524615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.524615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.124615 (E_RNA) where: Base-Base interactions energy: -584.826 where: short stacking energy: -242.929 Base-Backbone interact. energy: -0.968 local terms energy: -261.330535 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -75.917 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -953.542734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.542734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.142734 (E_RNA) where: Base-Base interactions energy: -543.942 where: short stacking energy: -227.505 Base-Backbone interact. energy: 3.910 local terms energy: -264.110705 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -51.194 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -951.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.038944 (E_RNA) where: Base-Base interactions energy: -540.214 where: short stacking energy: -222.889 Base-Backbone interact. energy: -0.409 local terms energy: -261.416459 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -56.814 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -916.741104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.741104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.741104 (E_RNA) where: Base-Base interactions energy: -551.453 where: short stacking energy: -227.230 Base-Backbone interact. energy: 2.149 local terms energy: -232.436336 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -62.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -878.959263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.959263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.359263 (E_RNA) where: Base-Base interactions energy: -504.070 where: short stacking energy: -218.139 Base-Backbone interact. energy: -0.893 local terms energy: -226.395406 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -58.139 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -890.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.671727 (E_RNA) where: Base-Base interactions energy: -513.492 where: short stacking energy: -210.879 Base-Backbone interact. energy: -0.076 local terms energy: -231.103951 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -746.912030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.912030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912030 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -170.947 Base-Backbone interact. energy: -1.053 local terms energy: -209.388122 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -782.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.908210 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -166.800 Base-Backbone interact. energy: 1.014 local terms energy: -216.823865 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1068.303831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.303831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.703831 (E_RNA) where: Base-Base interactions energy: -636.268 where: short stacking energy: -261.395 Base-Backbone interact. energy: 1.546 local terms energy: -285.981679 where: bonds (distance) C4'-P energy: -53.565 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -59.587 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1021.631154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.631154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.231154 (E_RNA) where: Base-Base interactions energy: -602.840 where: short stacking energy: -241.071 Base-Backbone interact. energy: -1.766 local terms energy: -267.625620 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -52.641 flat angles C4'-P-C4' energy: -64.044 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -987.968432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.968432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.568432 (E_RNA) where: Base-Base interactions energy: -575.507 where: short stacking energy: -240.404 Base-Backbone interact. energy: -0.809 local terms energy: -262.252270 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -59.071 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -949.884635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.884635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.684635 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -230.514 Base-Backbone interact. energy: -0.917 local terms energy: -258.815327 where: bonds (distance) C4'-P energy: -53.891 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -959.290316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.290316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.090316 (E_RNA) where: Base-Base interactions energy: -560.997 where: short stacking energy: -252.240 Base-Backbone interact. energy: -0.455 local terms energy: -255.638436 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -142.200 (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: 444 Temperature: 1.150000 Total energy: -909.293943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.293943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.493943 (E_RNA) where: Base-Base interactions energy: -528.111 where: short stacking energy: -222.485 Base-Backbone interact. energy: -0.024 local terms energy: -244.359239 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -63.476 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -887.587592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.587592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.987592 (E_RNA) where: Base-Base interactions energy: -506.154 where: short stacking energy: -208.207 Base-Backbone interact. energy: -1.105 local terms energy: -232.728929 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -830.870029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.870029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.870029 (E_RNA) where: Base-Base interactions energy: -463.199 where: short stacking energy: -192.085 Base-Backbone interact. energy: -0.235 local terms energy: -223.435491 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -747.655259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.655259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255259 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -170.191 Base-Backbone interact. energy: 2.043 local terms energy: -199.864220 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -746.083990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.083990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.283990 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -166.984 Base-Backbone interact. energy: 4.433 local terms energy: -193.661460 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1066.006607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.006607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.606607 (E_RNA) where: Base-Base interactions energy: -633.697 where: short stacking energy: -254.197 Base-Backbone interact. energy: -0.636 local terms energy: -282.273127 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -60.939 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1012.061882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.061882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.861882 (E_RNA) where: Base-Base interactions energy: -591.260 where: short stacking energy: -242.992 Base-Backbone interact. energy: -0.470 local terms energy: -269.132467 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -973.779430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.779430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.379430 (E_RNA) where: Base-Base interactions energy: -560.316 where: short stacking energy: -239.704 Base-Backbone interact. energy: 0.302 local terms energy: -264.365330 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -59.861 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -972.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.868234 (E_RNA) where: Base-Base interactions energy: -575.199 where: short stacking energy: -236.002 Base-Backbone interact. energy: 0.348 local terms energy: -254.017230 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -43.347 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -954.899930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.899930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.299930 (E_RNA) where: Base-Base interactions energy: -536.713 where: short stacking energy: -242.408 Base-Backbone interact. energy: 1.552 local terms energy: -272.138792 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -47.249 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -931.004034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.004034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.804034 (E_RNA) where: Base-Base interactions energy: -520.019 where: short stacking energy: -202.998 Base-Backbone interact. energy: -1.119 local terms energy: -258.665153 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -896.220780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.220780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.420780 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -224.371 Base-Backbone interact. energy: -1.451 local terms energy: -245.349847 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -831.638422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.638422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.038422 (E_RNA) where: Base-Base interactions energy: -470.327 where: short stacking energy: -194.192 Base-Backbone interact. energy: 1.007 local terms energy: -214.718314 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -784.638971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.638971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.638971 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -188.093 Base-Backbone interact. energy: 0.094 local terms energy: -209.888303 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -41.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -722.602089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.602089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.402089 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -160.740 Base-Backbone interact. energy: -1.326 local terms energy: -166.097086 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1066.282318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.282318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.882318 (E_RNA) where: Base-Base interactions energy: -617.399 where: short stacking energy: -269.783 Base-Backbone interact. energy: -0.550 local terms energy: -298.933768 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1029.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.416049 (E_RNA) where: Base-Base interactions energy: -601.520 where: short stacking energy: -256.995 Base-Backbone interact. energy: 1.722 local terms energy: -280.617971 where: bonds (distance) C4'-P energy: -59.158 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -72.595 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -963.143670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.143670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.743670 (E_RNA) where: Base-Base interactions energy: -559.609 where: short stacking energy: -225.337 Base-Backbone interact. energy: -1.770 local terms energy: -252.364694 where: bonds (distance) C4'-P energy: -45.830 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -965.174699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.174699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.574699 (E_RNA) where: Base-Base interactions energy: -547.531 where: short stacking energy: -227.504 Base-Backbone interact. energy: 2.465 local terms energy: -272.508154 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -43.161 tors. eta vs tors. theta energy: -62.277 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -918.821178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.621178 (E_RNA) where: Base-Base interactions energy: -528.751 where: short stacking energy: -215.769 Base-Backbone interact. energy: 2.008 local terms energy: -240.877633 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -59.641 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -923.479478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.479478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.279478 (E_RNA) where: Base-Base interactions energy: -535.302 where: short stacking energy: -220.983 Base-Backbone interact. energy: 0.449 local terms energy: -237.426645 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -932.524708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.524708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.324708 (E_RNA) where: Base-Base interactions energy: -529.298 where: short stacking energy: -207.304 Base-Backbone interact. energy: -1.419 local terms energy: -268.608068 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -64.118 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -847.410311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.410311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.210311 (E_RNA) where: Base-Base interactions energy: -482.038 where: short stacking energy: -203.194 Base-Backbone interact. energy: 0.146 local terms energy: -214.318918 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -39.046 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -767.788685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.788685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.588685 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -166.642 Base-Backbone interact. energy: -3.002 local terms energy: -196.454987 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -697.837089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.837089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237089 (E_RNA) where: Base-Base interactions energy: -380.588 where: short stacking energy: -147.989 Base-Backbone interact. energy: -1.984 local terms energy: -194.664915 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1066.200512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.200512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.600512 (E_RNA) where: Base-Base interactions energy: -629.065 where: short stacking energy: -278.823 Base-Backbone interact. energy: -0.807 local terms energy: -288.728778 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -56.444 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1020.950313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.950313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.750313 (E_RNA) where: Base-Base interactions energy: -600.004 where: short stacking energy: -262.508 Base-Backbone interact. energy: -0.356 local terms energy: -269.390008 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -74.687 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -999.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.240969 (E_RNA) where: Base-Base interactions energy: -563.783 where: short stacking energy: -242.833 Base-Backbone interact. energy: -0.893 local terms energy: -283.564659 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -75.593 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -961.465021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.465021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.065021 (E_RNA) where: Base-Base interactions energy: -556.420 where: short stacking energy: -220.865 Base-Backbone interact. energy: 0.185 local terms energy: -255.830673 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -65.171 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -894.222729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.222729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.622729 (E_RNA) where: Base-Base interactions energy: -497.452 where: short stacking energy: -217.245 Base-Backbone interact. energy: 1.751 local terms energy: -250.921430 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -65.444 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -912.955774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.955774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.355774 (E_RNA) where: Base-Base interactions energy: -525.598 where: short stacking energy: -222.723 Base-Backbone interact. energy: -1.646 local terms energy: -256.111837 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -50.284 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -882.926517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.926517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.126517 (E_RNA) where: Base-Base interactions energy: -497.504 where: short stacking energy: -196.246 Base-Backbone interact. energy: 2.406 local terms energy: -242.028846 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -824.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.818836 (E_RNA) where: Base-Base interactions energy: -462.655 where: short stacking energy: -198.180 Base-Backbone interact. energy: -1.047 local terms energy: -213.116571 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -54.421 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -791.668920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.668920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.868920 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -175.688 Base-Backbone interact. energy: -0.072 local terms energy: -231.396280 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -54.175 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -763.489222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.489222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.689222 (E_RNA) where: Base-Base interactions energy: -431.051 where: short stacking energy: -164.015 Base-Backbone interact. energy: 0.295 local terms energy: -195.933022 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1067.237236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.237236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.837236 (E_RNA) where: Base-Base interactions energy: -627.660 where: short stacking energy: -256.275 Base-Backbone interact. energy: -0.828 local terms energy: -289.348984 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1028.687041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.687041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.087041 (E_RNA) where: Base-Base interactions energy: -598.631 where: short stacking energy: -262.332 Base-Backbone interact. energy: 0.630 local terms energy: -283.085435 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -56.197 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -74.654 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1012.172948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.172948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.572948 (E_RNA) where: Base-Base interactions energy: -589.157 where: short stacking energy: -260.771 Base-Backbone interact. energy: -0.480 local terms energy: -274.936253 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -72.555 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -947.143428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.143428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.743428 (E_RNA) where: Base-Base interactions energy: -539.502 where: short stacking energy: -227.039 Base-Backbone interact. energy: -0.750 local terms energy: -257.491170 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -922.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.996977 (E_RNA) where: Base-Base interactions energy: -529.970 where: short stacking energy: -222.986 Base-Backbone interact. energy: -1.651 local terms energy: -256.375331 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -897.326014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.326014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.126014 (E_RNA) where: Base-Base interactions energy: -515.589 where: short stacking energy: -217.902 Base-Backbone interact. energy: -1.549 local terms energy: -228.988384 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -868.608697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.608697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.208697 (E_RNA) where: Base-Base interactions energy: -497.064 where: short stacking energy: -197.939 Base-Backbone interact. energy: -1.507 local terms energy: -220.637734 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -847.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.722536 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -184.310 Base-Backbone interact. energy: -0.218 local terms energy: -209.832379 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -821.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.403266 (E_RNA) where: Base-Base interactions energy: -475.585 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.749 local terms energy: -199.069459 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -741.089892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.089892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289892 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.527 local terms energy: -186.917195 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1072.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.452298 (E_RNA) where: Base-Base interactions energy: -627.241 where: short stacking energy: -264.969 Base-Backbone interact. energy: -1.645 local terms energy: -297.565873 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -61.726 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -40.637 tors. eta vs tors. theta energy: -80.700 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1028.360985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.360985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.960985 (E_RNA) where: Base-Base interactions energy: -605.389 where: short stacking energy: -256.655 Base-Backbone interact. energy: -1.856 local terms energy: -271.715539 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -73.548 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -998.975356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.975356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.375356 (E_RNA) where: Base-Base interactions energy: -564.391 where: short stacking energy: -259.972 Base-Backbone interact. energy: -2.785 local terms energy: -284.199356 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -946.818580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.818580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.618580 (E_RNA) where: Base-Base interactions energy: -561.083 where: short stacking energy: -228.564 Base-Backbone interact. energy: -2.526 local terms energy: -250.009484 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -940.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.523311 (E_RNA) where: Base-Base interactions energy: -538.254 where: short stacking energy: -221.539 Base-Backbone interact. energy: -1.002 local terms energy: -252.266438 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -50.789 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -75.064 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -898.335081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.335081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.135081 (E_RNA) where: Base-Base interactions energy: -522.630 where: short stacking energy: -205.153 Base-Backbone interact. energy: -0.199 local terms energy: -224.305798 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -876.562180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.562180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.362180 (E_RNA) where: Base-Base interactions energy: -507.627 where: short stacking energy: -211.216 Base-Backbone interact. energy: -1.159 local terms energy: -216.575765 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -39.970 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -879.764189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.764189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.364189 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -214.382 Base-Backbone interact. energy: -0.366 local terms energy: -216.551754 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -801.909733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.909733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.509733 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -188.242 Base-Backbone interact. energy: -0.447 local terms energy: -209.211028 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -774.466434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.466434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.466434 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -180.134 Base-Backbone interact. energy: 1.069 local terms energy: -214.580902 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1080.255589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.255589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.855589 (E_RNA) where: Base-Base interactions energy: -651.504 where: short stacking energy: -272.665 Base-Backbone interact. energy: -0.109 local terms energy: -279.242853 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -42.479 tors. eta vs tors. theta energy: -74.592 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1029.853486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.853486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.053486 (E_RNA) where: Base-Base interactions energy: -610.000 where: short stacking energy: -248.583 Base-Backbone interact. energy: -1.469 local terms energy: -272.584499 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -58.766 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1007.813554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.813554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.613554 (E_RNA) where: Base-Base interactions energy: -592.413 where: short stacking energy: -235.626 Base-Backbone interact. energy: -1.393 local terms energy: -262.806669 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -33.872 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -944.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.635255 (E_RNA) where: Base-Base interactions energy: -556.776 where: short stacking energy: -233.235 Base-Backbone interact. energy: 0.216 local terms energy: -253.074858 where: bonds (distance) C4'-P energy: -49.944 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -66.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -930.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.242569 (E_RNA) where: Base-Base interactions energy: -539.362 where: short stacking energy: -217.165 Base-Backbone interact. energy: 2.373 local terms energy: -244.253908 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -902.659275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.659275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.459275 (E_RNA) where: Base-Base interactions energy: -522.538 where: short stacking energy: -223.708 Base-Backbone interact. energy: 1.092 local terms energy: -230.013812 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -883.095093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.095093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.095093 (E_RNA) where: Base-Base interactions energy: -503.397 where: short stacking energy: -208.718 Base-Backbone interact. energy: 1.528 local terms energy: -237.226182 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -843.755928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.755928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.555928 (E_RNA) where: Base-Base interactions energy: -474.115 where: short stacking energy: -212.585 Base-Backbone interact. energy: 0.483 local terms energy: -227.923636 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: -142.200 (S_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: 450 Temperature: 1.300000 Total energy: -819.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.491653 (E_RNA) where: Base-Base interactions energy: -462.019 where: short stacking energy: -192.482 Base-Backbone interact. energy: -0.850 local terms energy: -216.622572 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -811.505167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.505167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.305167 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -186.572 Base-Backbone interact. energy: -0.636 local terms energy: -198.185308 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1070.418961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.418961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.218961 (E_RNA) where: Base-Base interactions energy: -634.671 where: short stacking energy: -270.825 Base-Backbone interact. energy: 0.483 local terms energy: -285.031376 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1033.500704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.500704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.700704 (E_RNA) where: Base-Base interactions energy: -598.283 where: short stacking energy: -238.485 Base-Backbone interact. energy: -1.240 local terms energy: -288.177393 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -71.361 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1007.865757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.865757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.465757 (E_RNA) where: Base-Base interactions energy: -591.033 where: short stacking energy: -247.363 Base-Backbone interact. energy: -0.253 local terms energy: -267.179637 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -947.262749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.262749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.062749 (E_RNA) where: Base-Base interactions energy: -572.843 where: short stacking energy: -240.893 Base-Backbone interact. energy: 2.271 local terms energy: -243.490364 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -947.165199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.165199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.965199 (E_RNA) where: Base-Base interactions energy: -534.841 where: short stacking energy: -230.518 Base-Backbone interact. energy: -0.890 local terms energy: -260.234851 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -910.720640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.720640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.520640 (E_RNA) where: Base-Base interactions energy: -524.725 where: short stacking energy: -222.715 Base-Backbone interact. energy: -2.110 local terms energy: -232.685515 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -871.266881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.266881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.866881 (E_RNA) where: Base-Base interactions energy: -496.927 where: short stacking energy: -189.192 Base-Backbone interact. energy: 4.823 local terms energy: -229.762249 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -52.468 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -885.299701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.299701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.499701 (E_RNA) where: Base-Base interactions energy: -520.038 where: short stacking energy: -199.700 Base-Backbone interact. energy: 2.392 local terms energy: -221.853465 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -55.018 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -834.794380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.794380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.194380 (E_RNA) where: Base-Base interactions energy: -462.063 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.457 local terms energy: -224.674489 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -769.461661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.461661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.861661 (E_RNA) where: Base-Base interactions energy: -432.635 where: short stacking energy: -173.529 Base-Backbone interact. energy: 0.526 local terms energy: -189.751924 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1061.970643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.970643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.770643 (E_RNA) where: Base-Base interactions energy: -635.581 where: short stacking energy: -268.245 Base-Backbone interact. energy: -1.857 local terms energy: -273.332653 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -70.827 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1056.508912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.508912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.108912 (E_RNA) where: Base-Base interactions energy: -624.521 where: short stacking energy: -261.585 Base-Backbone interact. energy: -1.149 local terms energy: -281.439362 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -47.081 tors. eta vs tors. theta energy: -77.268 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -996.866349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.866349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.266349 (E_RNA) where: Base-Base interactions energy: -572.260 where: short stacking energy: -240.229 Base-Backbone interact. energy: -1.146 local terms energy: -275.859702 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -73.723 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -960.667782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.667782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.067782 (E_RNA) where: Base-Base interactions energy: -587.801 where: short stacking energy: -238.562 Base-Backbone interact. energy: -1.430 local terms energy: -232.836356 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -947.530561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.530561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.130561 (E_RNA) where: Base-Base interactions energy: -540.427 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.935 local terms energy: -256.768500 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -62.292 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -944.340578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.340578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.740578 (E_RNA) where: Base-Base interactions energy: -539.047 where: short stacking energy: -214.554 Base-Backbone interact. energy: -0.498 local terms energy: -257.195138 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -903.314439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.314439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.714439 (E_RNA) where: Base-Base interactions energy: -513.216 where: short stacking energy: -210.910 Base-Backbone interact. energy: -1.576 local terms energy: -240.921946 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -62.002 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -844.980595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.980595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.780595 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -170.064 Base-Backbone interact. energy: 0.648 local terms energy: -227.100017 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -835.465519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.465519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.065519 (E_RNA) where: Base-Base interactions energy: -461.287 where: short stacking energy: -188.109 Base-Backbone interact. energy: -0.355 local terms energy: -224.423255 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -748.370823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.370823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.770823 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -149.361 Base-Backbone interact. energy: -1.446 local terms energy: -203.131405 where: bonds (distance) C4'-P energy: -49.099 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1047.009155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.009155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.409155 (E_RNA) where: Base-Base interactions energy: -610.315 where: short stacking energy: -260.139 Base-Backbone interact. energy: -0.609 local terms energy: -288.485547 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -59.154 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -75.404 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1039.948097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.948097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.548097 (E_RNA) where: Base-Base interactions energy: -610.996 where: short stacking energy: -260.745 Base-Backbone interact. energy: -1.045 local terms energy: -278.507760 where: bonds (distance) C4'-P energy: -48.359 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -57.919 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -991.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.659244 (E_RNA) where: Base-Base interactions energy: -577.208 where: short stacking energy: -234.566 Base-Backbone interact. energy: -0.749 local terms energy: -262.702591 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -55.696 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -965.873574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673574 (E_RNA) where: Base-Base interactions energy: -563.966 where: short stacking energy: -228.830 Base-Backbone interact. energy: 0.957 local terms energy: -251.664688 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -61.637 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -961.989401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.989401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.989401 (E_RNA) where: Base-Base interactions energy: -550.187 where: short stacking energy: -229.583 Base-Backbone interact. energy: -1.250 local terms energy: -275.551929 where: bonds (distance) C4'-P energy: -53.363 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -903.319719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.319719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.919719 (E_RNA) where: Base-Base interactions energy: -520.941 where: short stacking energy: -206.600 Base-Backbone interact. energy: 2.028 local terms energy: -235.006569 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -867.160201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.160201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.960201 (E_RNA) where: Base-Base interactions energy: -488.616 where: short stacking energy: -195.110 Base-Backbone interact. energy: -1.090 local terms energy: -226.253751 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -844.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.554847 (E_RNA) where: Base-Base interactions energy: -503.464 where: short stacking energy: -188.991 Base-Backbone interact. energy: 1.185 local terms energy: -194.276031 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -818.213946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.213946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613946 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -182.242 Base-Backbone interact. energy: -1.187 local terms energy: -201.603827 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -744.743728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.743728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543728 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.905 local terms energy: -168.193432 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1078.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.604036 (E_RNA) where: Base-Base interactions energy: -639.292 where: short stacking energy: -278.370 Base-Backbone interact. energy: -2.108 local terms energy: -289.204176 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1020.020635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.020635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.420635 (E_RNA) where: Base-Base interactions energy: -592.681 where: short stacking energy: -257.840 Base-Backbone interact. energy: 0.423 local terms energy: -280.162928 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -960.565610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.565610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.165610 (E_RNA) where: Base-Base interactions energy: -571.297 where: short stacking energy: -231.622 Base-Backbone interact. energy: -1.408 local terms energy: -238.461391 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -979.735783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.735783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.135783 (E_RNA) where: Base-Base interactions energy: -576.205 where: short stacking energy: -227.354 Base-Backbone interact. energy: 0.516 local terms energy: -256.447293 where: bonds (distance) C4'-P energy: -55.034 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -931.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.372154 (E_RNA) where: Base-Base interactions energy: -549.978 where: short stacking energy: -227.820 Base-Backbone interact. energy: -1.243 local terms energy: -243.151661 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -53.063 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -935.249464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.249464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.649464 (E_RNA) where: Base-Base interactions energy: -534.621 where: short stacking energy: -209.245 Base-Backbone interact. energy: -1.048 local terms energy: -251.980455 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -875.986901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.986901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.386901 (E_RNA) where: Base-Base interactions energy: -504.548 where: short stacking energy: -201.915 Base-Backbone interact. energy: 1.073 local terms energy: -224.911782 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -59.464 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -873.604276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.604276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.204276 (E_RNA) where: Base-Base interactions energy: -494.941 where: short stacking energy: -201.620 Base-Backbone interact. energy: -1.058 local terms energy: -228.205072 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -835.095821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.095821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.495821 (E_RNA) where: Base-Base interactions energy: -481.954 where: short stacking energy: -186.787 Base-Backbone interact. energy: -1.444 local terms energy: -204.098063 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -693.644447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.644447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044447 (E_RNA) where: Base-Base interactions energy: -369.208 where: short stacking energy: -140.491 Base-Backbone interact. energy: 3.041 local terms energy: -197.877140 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1064.400795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.400795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.000795 (E_RNA) where: Base-Base interactions energy: -621.846 where: short stacking energy: -262.463 Base-Backbone interact. energy: -2.178 local terms energy: -290.976862 where: bonds (distance) C4'-P energy: -55.070 bonds (distance) P-C4' energy: -59.187 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -74.574 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1023.968420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.968420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.768420 (E_RNA) where: Base-Base interactions energy: -584.674 where: short stacking energy: -258.106 Base-Backbone interact. energy: -2.129 local terms energy: -285.965538 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -56.892 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -983.378787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.378787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.178787 (E_RNA) where: Base-Base interactions energy: -562.124 where: short stacking energy: -248.657 Base-Backbone interact. energy: -1.490 local terms energy: -268.564537 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -38.401 tors. eta vs tors. theta energy: -71.291 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -967.846299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.846299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.446299 (E_RNA) where: Base-Base interactions energy: -546.971 where: short stacking energy: -224.881 Base-Backbone interact. energy: 0.305 local terms energy: -271.780569 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -66.086 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -72.970 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -933.022182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.022182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.422182 (E_RNA) where: Base-Base interactions energy: -544.313 where: short stacking energy: -220.973 Base-Backbone interact. energy: -1.729 local terms energy: -248.380130 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -915.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.517367 (E_RNA) where: Base-Base interactions energy: -518.148 where: short stacking energy: -209.881 Base-Backbone interact. energy: 0.291 local terms energy: -251.660870 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -52.527 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -60.334 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -909.260248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.260248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.060248 (E_RNA) where: Base-Base interactions energy: -510.918 where: short stacking energy: -217.344 Base-Backbone interact. energy: -0.710 local terms energy: -246.432090 where: bonds (distance) C4'-P energy: -55.849 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -53.253 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -842.060860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.060860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.660860 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.525 local terms energy: -228.215714 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -819.257072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.257072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.857072 (E_RNA) where: Base-Base interactions energy: -471.959 where: short stacking energy: -175.578 Base-Backbone interact. energy: 0.066 local terms energy: -197.963947 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -733.134267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.134267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334267 (E_RNA) where: Base-Base interactions energy: -410.497 where: short stacking energy: -156.605 Base-Backbone interact. energy: -1.378 local terms energy: -184.459819 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1075.864026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.864026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.664026 (E_RNA) where: Base-Base interactions energy: -636.517 where: short stacking energy: -279.219 Base-Backbone interact. energy: -1.185 local terms energy: -286.962290 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -62.754 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -83.472 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1023.706477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.506477 (E_RNA) where: Base-Base interactions energy: -579.290 where: short stacking energy: -265.739 Base-Backbone interact. energy: -0.240 local terms energy: -292.975855 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -997.732112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.732112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.332112 (E_RNA) where: Base-Base interactions energy: -571.854 where: short stacking energy: -236.910 Base-Backbone interact. energy: -1.108 local terms energy: -275.370224 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -60.024 flat angles C4'-P-C4' energy: -51.409 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -71.642 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -974.831335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.831335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.431335 (E_RNA) where: Base-Base interactions energy: -578.001 where: short stacking energy: -246.358 Base-Backbone interact. energy: 0.172 local terms energy: -247.602668 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -949.955818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.955818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.355818 (E_RNA) where: Base-Base interactions energy: -536.369 where: short stacking energy: -228.994 Base-Backbone interact. energy: -1.375 local terms energy: -264.611604 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -64.054 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -922.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.061557 (E_RNA) where: Base-Base interactions energy: -547.185 where: short stacking energy: -227.356 Base-Backbone interact. energy: -1.038 local terms energy: -238.838471 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -877.865811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.865811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.465811 (E_RNA) where: Base-Base interactions energy: -487.935 where: short stacking energy: -202.186 Base-Backbone interact. energy: 2.047 local terms energy: -242.578374 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -68.946 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -850.668606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.668606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.068606 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -186.351 Base-Backbone interact. energy: -0.440 local terms energy: -221.515539 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -822.796801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.796801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.396801 (E_RNA) where: Base-Base interactions energy: -474.038 where: short stacking energy: -197.480 Base-Backbone interact. energy: 2.183 local terms energy: -210.541484 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -708.686700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.686700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.886700 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -144.962 Base-Backbone interact. energy: -1.652 local terms energy: -204.051971 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1072.560413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.560413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.360413 (E_RNA) where: Base-Base interactions energy: -626.221 where: short stacking energy: -264.868 Base-Backbone interact. energy: -0.845 local terms energy: -294.294460 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -987.641852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.641852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.041852 (E_RNA) where: Base-Base interactions energy: -561.036 where: short stacking energy: -245.093 Base-Backbone interact. energy: -0.375 local terms energy: -278.630355 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -78.038 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1018.392173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.392173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.992173 (E_RNA) where: Base-Base interactions energy: -587.402 where: short stacking energy: -257.163 Base-Backbone interact. energy: -0.452 local terms energy: -281.137473 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -80.760 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -987.640865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.640865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.240865 (E_RNA) where: Base-Base interactions energy: -565.462 where: short stacking energy: -231.672 Base-Backbone interact. energy: -1.588 local terms energy: -271.191018 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -946.545704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.545704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.345704 (E_RNA) where: Base-Base interactions energy: -555.695 where: short stacking energy: -221.987 Base-Backbone interact. energy: -0.659 local terms energy: -238.991549 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -905.638765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.638765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.238765 (E_RNA) where: Base-Base interactions energy: -530.692 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.598 local terms energy: -233.949083 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -61.684 Dist. restrs. and SS energy: -140.400 (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: 457 Temperature: 1.200000 Total energy: -885.446301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.646301 (E_RNA) where: Base-Base interactions energy: -509.217 where: short stacking energy: -206.784 Base-Backbone interact. energy: -0.588 local terms energy: -238.840954 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -54.901 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -844.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.649044 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.065 local terms energy: -217.092609 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -808.322540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.322540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.922540 (E_RNA) where: Base-Base interactions energy: -458.469 where: short stacking energy: -178.001 Base-Backbone interact. energy: -0.458 local terms energy: -199.995344 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -45.989 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -757.611035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.611035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.811035 (E_RNA) where: Base-Base interactions energy: -420.547 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.848 local terms energy: -199.416698 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1053.697557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.697557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.297557 (E_RNA) where: Base-Base interactions energy: -609.240 where: short stacking energy: -254.965 Base-Backbone interact. energy: -1.151 local terms energy: -293.906561 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1037.501248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.501248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.301248 (E_RNA) where: Base-Base interactions energy: -606.362 where: short stacking energy: -244.298 Base-Backbone interact. energy: -0.562 local terms energy: -279.377066 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -69.856 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1026.064674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.064674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.664674 (E_RNA) where: Base-Base interactions energy: -605.731 where: short stacking energy: -261.373 Base-Backbone interact. energy: -0.517 local terms energy: -270.416475 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -76.876 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -982.357419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.357419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.757419 (E_RNA) where: Base-Base interactions energy: -553.388 where: short stacking energy: -239.532 Base-Backbone interact. energy: -0.616 local terms energy: -280.754037 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -65.071 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -940.063959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.063959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.463959 (E_RNA) where: Base-Base interactions energy: -545.115 where: short stacking energy: -221.471 Base-Backbone interact. energy: -0.857 local terms energy: -246.491737 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -60.661 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -906.976219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.976219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.576219 (E_RNA) where: Base-Base interactions energy: -507.139 where: short stacking energy: -212.698 Base-Backbone interact. energy: -0.787 local terms energy: -249.649687 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -60.542 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -908.880663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.880663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.680663 (E_RNA) where: Base-Base interactions energy: -541.468 where: short stacking energy: -220.413 Base-Backbone interact. energy: 3.172 local terms energy: -237.384815 where: bonds (distance) C4'-P energy: -45.821 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -837.109991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.109991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.509991 (E_RNA) where: Base-Base interactions energy: -479.261 where: short stacking energy: -190.406 Base-Backbone interact. energy: -1.963 local terms energy: -217.285785 where: bonds (distance) C4'-P energy: -50.450 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -815.012129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.012129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.212129 (E_RNA) where: Base-Base interactions energy: -450.969 where: short stacking energy: -166.483 Base-Backbone interact. energy: -1.775 local terms energy: -216.468016 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -714.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.723954 (E_RNA) where: Base-Base interactions energy: -395.057 where: short stacking energy: -152.854 Base-Backbone interact. energy: -2.030 local terms energy: -184.637311 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1062.827491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.827491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.427491 (E_RNA) where: Base-Base interactions energy: -624.800 where: short stacking energy: -258.485 Base-Backbone interact. energy: -2.520 local terms energy: -286.106915 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -74.855 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1044.713592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.713592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.913592 (E_RNA) where: Base-Base interactions energy: -620.748 where: short stacking energy: -277.702 Base-Backbone interact. energy: -0.250 local terms energy: -277.915624 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1037.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.503211 (E_RNA) where: Base-Base interactions energy: -608.263 where: short stacking energy: -243.024 Base-Backbone interact. energy: 0.174 local terms energy: -278.414357 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -56.170 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -71.212 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -962.545981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.545981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.145981 (E_RNA) where: Base-Base interactions energy: -566.340 where: short stacking energy: -239.704 Base-Backbone interact. energy: -0.891 local terms energy: -245.914785 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -998.103776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.103776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.503776 (E_RNA) where: Base-Base interactions energy: -563.366 where: short stacking energy: -239.398 Base-Backbone interact. energy: -0.350 local terms energy: -286.788583 where: bonds (distance) C4'-P energy: -53.829 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -61.372 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -78.416 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -930.323348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.323348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.723348 (E_RNA) where: Base-Base interactions energy: -524.444 where: short stacking energy: -222.092 Base-Backbone interact. energy: -0.352 local terms energy: -257.926836 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -936.197764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.197764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.197764 (E_RNA) where: Base-Base interactions energy: -560.529 where: short stacking energy: -213.959 Base-Backbone interact. energy: 0.214 local terms energy: -240.881978 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -862.942664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.942664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.542664 (E_RNA) where: Base-Base interactions energy: -487.172 where: short stacking energy: -202.232 Base-Backbone interact. energy: 0.018 local terms energy: -226.388279 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -795.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.126500 (E_RNA) where: Base-Base interactions energy: -454.247 where: short stacking energy: -177.626 Base-Backbone interact. energy: -0.900 local terms energy: -194.979542 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -712.992830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.992830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.992830 (E_RNA) where: Base-Base interactions energy: -407.248 where: short stacking energy: -157.590 Base-Backbone interact. energy: 5.844 local terms energy: -176.588797 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1060.156969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.156969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.956969 (E_RNA) where: Base-Base interactions energy: -615.193 where: short stacking energy: -275.720 Base-Backbone interact. energy: 3.737 local terms energy: -297.501499 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -83.666 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1042.618953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.618953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.418953 (E_RNA) where: Base-Base interactions energy: -621.378 where: short stacking energy: -254.466 Base-Backbone interact. energy: -1.397 local terms energy: -268.644722 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -60.296 flat angles C4'-P-C4' energy: -56.375 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -998.134557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.134557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.734557 (E_RNA) where: Base-Base interactions energy: -591.131 where: short stacking energy: -240.780 Base-Backbone interact. energy: 2.199 local terms energy: -259.802612 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -981.091661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.091661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.491661 (E_RNA) where: Base-Base interactions energy: -569.687 where: short stacking energy: -234.594 Base-Backbone interact. energy: -2.100 local terms energy: -261.704542 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -976.365629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.365629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.165629 (E_RNA) where: Base-Base interactions energy: -567.181 where: short stacking energy: -244.583 Base-Backbone interact. energy: -2.097 local terms energy: -255.887606 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -934.847056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.847056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.247056 (E_RNA) where: Base-Base interactions energy: -531.657 where: short stacking energy: -227.577 Base-Backbone interact. energy: -1.033 local terms energy: -254.557299 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -912.433924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.233924 (E_RNA) where: Base-Base interactions energy: -564.708 where: short stacking energy: -208.124 Base-Backbone interact. energy: 0.092 local terms energy: -214.617590 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -836.150000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.150000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.150000 (E_RNA) where: Base-Base interactions energy: -482.668 where: short stacking energy: -189.156 Base-Backbone interact. energy: -0.782 local terms energy: -208.700058 where: bonds (distance) C4'-P energy: -49.829 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -837.872006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.872006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.472006 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -190.705 Base-Backbone interact. energy: -2.266 local terms energy: -223.521183 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -694.706873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.706873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.706873 (E_RNA) where: Base-Base interactions energy: -371.744 where: short stacking energy: -139.138 Base-Backbone interact. energy: -1.477 local terms energy: -186.486103 where: bonds (distance) C4'-P energy: -48.795 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1068.031526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.031526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.831526 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -282.544 Base-Backbone interact. energy: -0.808 local terms energy: -294.717430 where: bonds (distance) C4'-P energy: -60.417 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1027.555241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.555241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.355241 (E_RNA) where: Base-Base interactions energy: -607.206 where: short stacking energy: -239.586 Base-Backbone interact. energy: 1.332 local terms energy: -270.481352 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1030.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.561744 (E_RNA) where: Base-Base interactions energy: -610.209 where: short stacking energy: -245.711 Base-Backbone interact. energy: -0.562 local terms energy: -271.791128 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -985.835139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.835139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.435139 (E_RNA) where: Base-Base interactions energy: -543.774 where: short stacking energy: -233.287 Base-Backbone interact. energy: -1.205 local terms energy: -291.455995 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -67.271 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -78.344 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -963.759453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.759453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.359453 (E_RNA) where: Base-Base interactions energy: -565.208 where: short stacking energy: -239.886 Base-Backbone interact. energy: -1.028 local terms energy: -248.123521 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -69.374 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -951.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.843914 (E_RNA) where: Base-Base interactions energy: -576.173 where: short stacking energy: -235.152 Base-Backbone interact. energy: -0.030 local terms energy: -243.641285 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -888.770257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.770257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.770257 (E_RNA) where: Base-Base interactions energy: -513.592 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.874 local terms energy: -230.303892 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -53.738 flat angles C4'-P-C4' energy: -46.004 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -839.793308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.793308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.793308 (E_RNA) where: Base-Base interactions energy: -465.477 where: short stacking energy: -173.660 Base-Backbone interact. energy: 1.146 local terms energy: -231.462215 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: -144.000 (S_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: 461 Temperature: 1.300000 Total energy: -813.459026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.459026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.659026 (E_RNA) where: Base-Base interactions energy: -470.233 where: short stacking energy: -186.277 Base-Backbone interact. energy: 1.411 local terms energy: -198.836464 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -728.239147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.239147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.839147 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -167.455 Base-Backbone interact. energy: -1.190 local terms energy: -169.761067 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1055.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.494670 (E_RNA) where: Base-Base interactions energy: -617.325 where: short stacking energy: -274.182 Base-Backbone interact. energy: 1.450 local terms energy: -288.620087 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -52.148 flat angles C4'-P-C4' energy: -62.919 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1030.336949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.336949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.736949 (E_RNA) where: Base-Base interactions energy: -598.305 where: short stacking energy: -238.969 Base-Backbone interact. energy: -0.932 local terms energy: -283.499672 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -57.591 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -70.578 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1046.513779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.513779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.313779 (E_RNA) where: Base-Base interactions energy: -624.074 where: short stacking energy: -253.541 Base-Backbone interact. energy: -2.197 local terms energy: -269.042633 where: bonds (distance) C4'-P energy: -52.392 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -69.284 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -973.496952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.496952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.096952 (E_RNA) where: Base-Base interactions energy: -544.847 where: short stacking energy: -227.833 Base-Backbone interact. energy: -0.467 local terms energy: -278.782469 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -43.125 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -952.972939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.972939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.372939 (E_RNA) where: Base-Base interactions energy: -543.967 where: short stacking energy: -230.579 Base-Backbone interact. energy: -0.500 local terms energy: -260.906294 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -927.543537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.543537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.543537 (E_RNA) where: Base-Base interactions energy: -540.092 where: short stacking energy: -215.976 Base-Backbone interact. energy: -1.649 local terms energy: -250.803030 where: bonds (distance) C4'-P energy: -57.860 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -884.211324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.211324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.011324 (E_RNA) where: Base-Base interactions energy: -500.569 where: short stacking energy: -202.125 Base-Backbone interact. energy: -1.005 local terms energy: -231.437254 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -42.777 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -849.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.004900 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -191.591 Base-Backbone interact. energy: -0.440 local terms energy: -215.437354 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -832.185679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.185679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.785679 (E_RNA) where: Base-Base interactions energy: -467.495 where: short stacking energy: -195.601 Base-Backbone interact. energy: -1.861 local terms energy: -213.430127 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -47.438 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -731.045505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.045505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.845505 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -168.281 Base-Backbone interact. energy: -1.111 local terms energy: -192.551645 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1062.758370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.758370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.158370 (E_RNA) where: Base-Base interactions energy: -629.515 where: short stacking energy: -263.919 Base-Backbone interact. energy: -0.599 local terms energy: -285.044330 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -74.486 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1029.938333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.938333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.538333 (E_RNA) where: Base-Base interactions energy: -600.695 where: short stacking energy: -260.676 Base-Backbone interact. energy: -1.313 local terms energy: -278.530463 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -55.374 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -76.483 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1012.895885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.895885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.095885 (E_RNA) where: Base-Base interactions energy: -609.536 where: short stacking energy: -261.603 Base-Backbone interact. energy: -0.522 local terms energy: -257.037183 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -80.837 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -992.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.747455 (E_RNA) where: Base-Base interactions energy: -592.861 where: short stacking energy: -270.267 Base-Backbone interact. energy: -0.087 local terms energy: -253.798971 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -41.943 tors. eta vs tors. theta energy: -75.282 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -986.800898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.800898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.200898 (E_RNA) where: Base-Base interactions energy: -596.850 where: short stacking energy: -241.672 Base-Backbone interact. energy: -0.957 local terms energy: -241.393594 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -66.806 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -905.587475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.587475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.187475 (E_RNA) where: Base-Base interactions energy: -495.693 where: short stacking energy: -210.879 Base-Backbone interact. energy: 0.209 local terms energy: -260.703218 where: bonds (distance) C4'-P energy: -60.329 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -59.512 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -913.783909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.783909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.583909 (E_RNA) where: Base-Base interactions energy: -545.549 where: short stacking energy: -200.161 Base-Backbone interact. energy: -0.532 local terms energy: -234.503218 where: bonds (distance) C4'-P energy: -56.524 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -827.767065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.767065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.367065 (E_RNA) where: Base-Base interactions energy: -465.536 where: short stacking energy: -188.403 Base-Backbone interact. energy: -0.535 local terms energy: -230.296385 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -829.676228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.676228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276228 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -185.512 Base-Backbone interact. energy: -0.705 local terms energy: -198.966084 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -752.439591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.439591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.439591 (E_RNA) where: Base-Base interactions energy: -422.199 where: short stacking energy: -173.628 Base-Backbone interact. energy: 2.663 local terms energy: -197.903327 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1070.804524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.804524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.604524 (E_RNA) where: Base-Base interactions energy: -619.856 where: short stacking energy: -273.980 Base-Backbone interact. energy: -0.014 local terms energy: -299.734178 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -61.266 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1031.438825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.438825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.238825 (E_RNA) where: Base-Base interactions energy: -604.913 where: short stacking energy: -262.742 Base-Backbone interact. energy: -0.634 local terms energy: -274.692321 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -55.545 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -998.198473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.198473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.798473 (E_RNA) where: Base-Base interactions energy: -581.087 where: short stacking energy: -240.954 Base-Backbone interact. energy: -1.234 local terms energy: -266.477483 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -74.813 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -987.236345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.236345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.036345 (E_RNA) where: Base-Base interactions energy: -542.812 where: short stacking energy: -224.980 Base-Backbone interact. energy: 0.130 local terms energy: -293.354281 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -43.294 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -945.008677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.008677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.208677 (E_RNA) where: Base-Base interactions energy: -539.332 where: short stacking energy: -240.227 Base-Backbone interact. energy: -0.269 local terms energy: -259.607389 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -923.797002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.797002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.197002 (E_RNA) where: Base-Base interactions energy: -530.820 where: short stacking energy: -216.970 Base-Backbone interact. energy: -1.411 local terms energy: -243.966494 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -897.528826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.528826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.528826 (E_RNA) where: Base-Base interactions energy: -531.345 where: short stacking energy: -217.344 Base-Backbone interact. energy: -2.887 local terms energy: -228.296843 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -814.911561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.511561 (E_RNA) where: Base-Base interactions energy: -466.350 where: short stacking energy: -201.455 Base-Backbone interact. energy: -0.562 local terms energy: -207.599034 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -806.495785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.495785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.095785 (E_RNA) where: Base-Base interactions energy: -461.029 where: short stacking energy: -173.349 Base-Backbone interact. energy: 0.205 local terms energy: -205.272621 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -694.237463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237463 (E_RNA) where: Base-Base interactions energy: -386.736 where: short stacking energy: -152.618 Base-Backbone interact. energy: -1.294 local terms energy: -189.208089 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1049.889788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.889788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.689788 (E_RNA) where: Base-Base interactions energy: -619.100 where: short stacking energy: -272.007 Base-Backbone interact. energy: -0.268 local terms energy: -279.321271 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1025.524460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.524460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.124459 (E_RNA) where: Base-Base interactions energy: -615.577 where: short stacking energy: -266.149 Base-Backbone interact. energy: -0.985 local terms energy: -259.562698 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1001.298429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.298429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.498429 (E_RNA) where: Base-Base interactions energy: -584.635 where: short stacking energy: -246.184 Base-Backbone interact. energy: -0.312 local terms energy: -270.552020 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -51.707 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -943.810028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.810028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.010028 (E_RNA) where: Base-Base interactions energy: -532.785 where: short stacking energy: -229.133 Base-Backbone interact. energy: -0.558 local terms energy: -264.667309 where: bonds (distance) C4'-P energy: -56.137 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -64.669 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -949.573892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.573892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.173892 (E_RNA) where: Base-Base interactions energy: -551.308 where: short stacking energy: -235.253 Base-Backbone interact. energy: -0.158 local terms energy: -248.708195 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -59.355 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -67.250 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -937.635801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.635801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.835801 (E_RNA) where: Base-Base interactions energy: -552.668 where: short stacking energy: -222.726 Base-Backbone interact. energy: -2.280 local terms energy: -245.887654 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -56.509 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -68.001 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -928.310180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.310180 (E_RNA) where: Base-Base interactions energy: -541.722 where: short stacking energy: -236.794 Base-Backbone interact. energy: 0.091 local terms energy: -242.679641 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: -144.000 (S_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: 465 Temperature: 1.250000 Total energy: -838.579016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.579016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.179016 (E_RNA) where: Base-Base interactions energy: -486.640 where: short stacking energy: -197.475 Base-Backbone interact. energy: -1.297 local terms energy: -201.242338 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -854.510047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.510047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.910047 (E_RNA) where: Base-Base interactions energy: -485.869 where: short stacking energy: -190.460 Base-Backbone interact. energy: 1.153 local terms energy: -222.193293 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -47.529 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -699.815485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.815485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415485 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -170.576 Base-Backbone interact. energy: -2.093 local terms energy: -182.871159 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1062.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.294246 (E_RNA) where: Base-Base interactions energy: -623.083 where: short stacking energy: -265.044 Base-Backbone interact. energy: -1.944 local terms energy: -290.267285 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -64.850 flat angles P-C4'-P energy: -43.761 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1039.511134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.511134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.911134 (E_RNA) where: Base-Base interactions energy: -617.763 where: short stacking energy: -274.422 Base-Backbone interact. energy: -1.476 local terms energy: -272.671554 where: bonds (distance) C4'-P energy: -53.791 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1026.672703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.672703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.472703 (E_RNA) where: Base-Base interactions energy: -598.021 where: short stacking energy: -256.034 Base-Backbone interact. energy: -1.277 local terms energy: -276.175307 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -80.579 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -939.925452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.925452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.725452 (E_RNA) where: Base-Base interactions energy: -537.197 where: short stacking energy: -216.245 Base-Backbone interact. energy: -0.557 local terms energy: -250.971753 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -953.590146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.590146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.990146 (E_RNA) where: Base-Base interactions energy: -573.148 where: short stacking energy: -234.364 Base-Backbone interact. energy: -0.078 local terms energy: -250.764989 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -904.620361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.620361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.020361 (E_RNA) where: Base-Base interactions energy: -519.414 where: short stacking energy: -209.053 Base-Backbone interact. energy: 1.503 local terms energy: -239.109996 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -863.271636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.271636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.271636 (E_RNA) where: Base-Base interactions energy: -488.130 where: short stacking energy: -187.691 Base-Backbone interact. energy: -1.673 local terms energy: -229.468970 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -833.491605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.491605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.491605 (E_RNA) where: Base-Base interactions energy: -465.059 where: short stacking energy: -190.462 Base-Backbone interact. energy: -0.180 local terms energy: -224.252642 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -826.809708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.809708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.809708 (E_RNA) where: Base-Base interactions energy: -481.829 where: short stacking energy: -189.117 Base-Backbone interact. energy: 1.488 local terms energy: -202.468771 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -680.794035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.794035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994035 (E_RNA) where: Base-Base interactions energy: -370.624 where: short stacking energy: -148.603 Base-Backbone interact. energy: 0.557 local terms energy: -191.927446 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1060.655133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.655133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.455133 (E_RNA) where: Base-Base interactions energy: -623.712 where: short stacking energy: -274.669 Base-Backbone interact. energy: -0.869 local terms energy: -284.874086 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -80.658 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1023.748559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.748559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.348559 (E_RNA) where: Base-Base interactions energy: -590.959 where: short stacking energy: -253.341 Base-Backbone interact. energy: 2.539 local terms energy: -285.928645 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -61.977 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1018.405376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.405376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.605376 (E_RNA) where: Base-Base interactions energy: -606.485 where: short stacking energy: -255.203 Base-Backbone interact. energy: -0.983 local terms energy: -265.137114 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -70.888 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -975.500153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.500153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.700153 (E_RNA) where: Base-Base interactions energy: -576.679 where: short stacking energy: -244.999 Base-Backbone interact. energy: -2.000 local terms energy: -260.020937 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -886.841319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.841319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.441319 (E_RNA) where: Base-Base interactions energy: -504.526 where: short stacking energy: -213.131 Base-Backbone interact. energy: -0.939 local terms energy: -231.976896 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -906.310805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.310805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.710805 (E_RNA) where: Base-Base interactions energy: -520.273 where: short stacking energy: -214.587 Base-Backbone interact. energy: 0.124 local terms energy: -238.561081 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -864.410950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.410950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.010950 (E_RNA) where: Base-Base interactions energy: -502.197 where: short stacking energy: -197.406 Base-Backbone interact. energy: 2.681 local terms energy: -215.494645 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -54.423 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -828.050349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.050349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.450349 (E_RNA) where: Base-Base interactions energy: -496.655 where: short stacking energy: -193.014 Base-Backbone interact. energy: 2.895 local terms energy: -186.690734 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -797.953679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.953679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.953679 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -172.622 Base-Backbone interact. energy: -1.241 local terms energy: -198.245222 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -761.562697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.562697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.962697 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -178.147 Base-Backbone interact. energy: -0.865 local terms energy: -205.633279 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -48.868 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1054.632216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.632216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.232216 (E_RNA) where: Base-Base interactions energy: -622.238 where: short stacking energy: -263.943 Base-Backbone interact. energy: 0.057 local terms energy: -283.050793 where: bonds (distance) C4'-P energy: -55.692 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -75.485 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1044.993637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.993637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.393637 (E_RNA) where: Base-Base interactions energy: -609.107 where: short stacking energy: -263.699 Base-Backbone interact. energy: -0.493 local terms energy: -287.793731 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -62.685 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -70.604 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1015.364675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.364675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.964675 (E_RNA) where: Base-Base interactions energy: -599.321 where: short stacking energy: -255.302 Base-Backbone interact. energy: -0.482 local terms energy: -266.161436 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -981.464813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.464813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.464813 (E_RNA) where: Base-Base interactions energy: -578.775 where: short stacking energy: -262.347 Base-Backbone interact. energy: -1.673 local terms energy: -266.016037 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -65.229 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -954.436283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.436283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.236283 (E_RNA) where: Base-Base interactions energy: -546.591 where: short stacking energy: -232.522 Base-Backbone interact. energy: 0.083 local terms energy: -256.729014 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -906.123954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.123954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.523954 (E_RNA) where: Base-Base interactions energy: -527.860 where: short stacking energy: -207.070 Base-Backbone interact. energy: -1.021 local terms energy: -229.642902 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -58.320 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -884.313219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.313219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.513219 (E_RNA) where: Base-Base interactions energy: -507.134 where: short stacking energy: -202.535 Base-Backbone interact. energy: 0.289 local terms energy: -231.668212 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -54.398 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -813.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.903009 (E_RNA) where: Base-Base interactions energy: -451.139 where: short stacking energy: -179.756 Base-Backbone interact. energy: 0.155 local terms energy: -210.919716 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -826.672719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.672719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.072719 (E_RNA) where: Base-Base interactions energy: -464.360 where: short stacking energy: -186.363 Base-Backbone interact. energy: -1.337 local terms energy: -213.375766 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -738.170832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.170832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.370832 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -169.799 Base-Backbone interact. energy: -1.162 local terms energy: -202.323174 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1069.168999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.168999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.968999 (E_RNA) where: Base-Base interactions energy: -643.709 where: short stacking energy: -263.654 Base-Backbone interact. energy: -1.100 local terms energy: -273.159767 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -75.882 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1031.106620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.106620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.506620 (E_RNA) where: Base-Base interactions energy: -577.413 where: short stacking energy: -259.300 Base-Backbone interact. energy: -0.834 local terms energy: -305.259959 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -64.835 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -44.902 tors. eta vs tors. theta energy: -74.763 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1026.529942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.529942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.129942 (E_RNA) where: Base-Base interactions energy: -618.457 where: short stacking energy: -262.521 Base-Backbone interact. energy: -0.564 local terms energy: -258.108640 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -59.297 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -979.396595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.396595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.996595 (E_RNA) where: Base-Base interactions energy: -556.940 where: short stacking energy: -237.585 Base-Backbone interact. energy: -1.312 local terms energy: -271.744808 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -73.132 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -971.108826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.108826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.708826 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -249.766 Base-Backbone interact. energy: -2.863 local terms energy: -257.428788 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -70.526 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -894.842875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.842875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.042875 (E_RNA) where: Base-Base interactions energy: -513.060 where: short stacking energy: -207.521 Base-Backbone interact. energy: 1.012 local terms energy: -236.994695 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -55.900 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -876.230121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.230121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.830121 (E_RNA) where: Base-Base interactions energy: -495.507 where: short stacking energy: -209.701 Base-Backbone interact. energy: -0.094 local terms energy: -231.229362 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -869.768157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.768157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.968157 (E_RNA) where: Base-Base interactions energy: -491.300 where: short stacking energy: -200.724 Base-Backbone interact. energy: 2.950 local terms energy: -235.617881 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -770.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.075655 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -178.631 Base-Backbone interact. energy: -1.912 local terms energy: -214.566454 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -749.886872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.886872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086872 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -158.880 Base-Backbone interact. energy: 3.471 local terms energy: -190.275085 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1062.380997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.380997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.980997 (E_RNA) where: Base-Base interactions energy: -629.720 where: short stacking energy: -274.250 Base-Backbone interact. energy: -0.795 local terms energy: -282.465974 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -76.509 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1032.560681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.560681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.160681 (E_RNA) where: Base-Base interactions energy: -599.840 where: short stacking energy: -249.854 Base-Backbone interact. energy: -1.031 local terms energy: -282.289840 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -49.630 flat angles C4'-P-C4' energy: -57.549 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1018.750227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.750227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.550227 (E_RNA) where: Base-Base interactions energy: -587.149 where: short stacking energy: -254.860 Base-Backbone interact. energy: -0.892 local terms energy: -279.509080 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -76.756 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -979.490863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.490863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.890863 (E_RNA) where: Base-Base interactions energy: -553.028 where: short stacking energy: -235.749 Base-Backbone interact. energy: -0.219 local terms energy: -278.644350 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -80.382 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -950.505860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.505860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.705860 (E_RNA) where: Base-Base interactions energy: -567.085 where: short stacking energy: -225.997 Base-Backbone interact. energy: -2.251 local terms energy: -244.369545 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -61.837 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -882.485460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.485460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.085460 (E_RNA) where: Base-Base interactions energy: -496.086 where: short stacking energy: -199.127 Base-Backbone interact. energy: -2.557 local terms energy: -234.442693 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -882.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.444263 (E_RNA) where: Base-Base interactions energy: -491.266 where: short stacking energy: -200.626 Base-Backbone interact. energy: -1.117 local terms energy: -246.061364 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: -144.000 (S_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: 470 Temperature: 1.250000 Total energy: -847.961733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.961733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.761733 (E_RNA) where: Base-Base interactions energy: -482.812 where: short stacking energy: -172.161 Base-Backbone interact. energy: -1.278 local terms energy: -212.671371 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -790.702348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.702348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.302348 (E_RNA) where: Base-Base interactions energy: -452.026 where: short stacking energy: -187.059 Base-Backbone interact. energy: -0.832 local terms energy: -197.444214 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -758.921294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.921294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.321294 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -174.904 Base-Backbone interact. energy: -1.947 local terms energy: -210.290338 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1067.792798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.792798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.592798 (E_RNA) where: Base-Base interactions energy: -643.255 where: short stacking energy: -272.004 Base-Backbone interact. energy: -2.136 local terms energy: -271.201607 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1042.117317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.117317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.717317 (E_RNA) where: Base-Base interactions energy: -608.694 where: short stacking energy: -258.648 Base-Backbone interact. energy: -0.197 local terms energy: -283.825929 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -78.178 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -985.442666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.442666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.242666 (E_RNA) where: Base-Base interactions energy: -572.694 where: short stacking energy: -239.091 Base-Backbone interact. energy: -1.372 local terms energy: -260.176665 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -989.148461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.148461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.548461 (E_RNA) where: Base-Base interactions energy: -573.329 where: short stacking energy: -256.917 Base-Backbone interact. energy: 0.044 local terms energy: -268.263638 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -959.813938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.813938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.013938 (E_RNA) where: Base-Base interactions energy: -570.962 where: short stacking energy: -225.689 Base-Backbone interact. energy: 0.962 local terms energy: -253.013168 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -902.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.983549 (E_RNA) where: Base-Base interactions energy: -517.222 where: short stacking energy: -216.746 Base-Backbone interact. energy: -0.658 local terms energy: -241.103548 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -876.513170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.513170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.313170 (E_RNA) where: Base-Base interactions energy: -503.368 where: short stacking energy: -185.522 Base-Backbone interact. energy: 2.373 local terms energy: -224.318284 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -837.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.749279 (E_RNA) where: Base-Base interactions energy: -482.588 where: short stacking energy: -181.979 Base-Backbone interact. energy: 1.221 local terms energy: -208.382540 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -50.744 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -786.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.914283 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -188.011 Base-Backbone interact. energy: 0.036 local terms energy: -207.013768 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -54.099 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -794.000065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.000065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.200065 (E_RNA) where: Base-Base interactions energy: -450.314 where: short stacking energy: -180.992 Base-Backbone interact. energy: -1.752 local terms energy: -214.134222 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1049.153033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.153033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.953033 (E_RNA) where: Base-Base interactions energy: -614.047 where: short stacking energy: -250.301 Base-Backbone interact. energy: 1.150 local terms energy: -285.055714 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -56.351 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -77.644 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1050.072396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.072396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.872396 (E_RNA) where: Base-Base interactions energy: -618.221 where: short stacking energy: -256.701 Base-Backbone interact. energy: -1.581 local terms energy: -279.070953 where: bonds (distance) C4'-P energy: -54.271 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -61.279 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1006.799856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.799856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.999856 (E_RNA) where: Base-Base interactions energy: -584.738 where: short stacking energy: -252.281 Base-Backbone interact. energy: -1.074 local terms energy: -275.187806 where: bonds (distance) C4'-P energy: -55.995 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -973.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.972321 (E_RNA) where: Base-Base interactions energy: -576.993 where: short stacking energy: -239.255 Base-Backbone interact. energy: -0.768 local terms energy: -248.210813 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -67.145 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -970.765416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.765416 (E_RNA) where: Base-Base interactions energy: -569.020 where: short stacking energy: -235.060 Base-Backbone interact. energy: -2.553 local terms energy: -264.191763 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -883.544290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.544290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.144290 (E_RNA) where: Base-Base interactions energy: -501.618 where: short stacking energy: -208.544 Base-Backbone interact. energy: -0.402 local terms energy: -232.124440 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -57.555 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -54.240 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -896.499176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.499176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.899176 (E_RNA) where: Base-Base interactions energy: -527.451 where: short stacking energy: -218.905 Base-Backbone interact. energy: -1.152 local terms energy: -220.295754 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -60.864 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -819.607360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.207360 (E_RNA) where: Base-Base interactions energy: -451.765 where: short stacking energy: -181.651 Base-Backbone interact. energy: -2.315 local terms energy: -216.127446 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -791.969268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.969268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.169268 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.527 local terms energy: -203.620384 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -772.945893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.945893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.545893 (E_RNA) where: Base-Base interactions energy: -464.448 where: short stacking energy: -178.273 Base-Backbone interact. energy: -1.473 local terms energy: -175.624816 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1035.048907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.048907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.848907 (E_RNA) where: Base-Base interactions energy: -600.978 where: short stacking energy: -236.882 Base-Backbone interact. energy: -0.538 local terms energy: -282.333108 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -57.664 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1041.040413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.040413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.440413 (E_RNA) where: Base-Base interactions energy: -620.110 where: short stacking energy: -256.911 Base-Backbone interact. energy: 2.797 local terms energy: -276.127832 where: bonds (distance) C4'-P energy: -59.425 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1016.855173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.855173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.255173 (E_RNA) where: Base-Base interactions energy: -591.653 where: short stacking energy: -265.674 Base-Backbone interact. energy: 0.156 local terms energy: -277.758497 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -75.754 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -980.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.913805 (E_RNA) where: Base-Base interactions energy: -589.388 where: short stacking energy: -242.360 Base-Backbone interact. energy: 2.032 local terms energy: -256.557014 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -946.764829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.764829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.364829 (E_RNA) where: Base-Base interactions energy: -548.423 where: short stacking energy: -232.746 Base-Backbone interact. energy: 0.221 local terms energy: -249.162722 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -57.463 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -892.965413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.965413 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -207.379 Base-Backbone interact. energy: -3.433 local terms energy: -233.894102 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: -144.000 (S_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: 473 Temperature: 1.200000 Total energy: -870.836756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.836756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.636756 (E_RNA) where: Base-Base interactions energy: -499.262 where: short stacking energy: -198.071 Base-Backbone interact. energy: -1.069 local terms energy: -219.305333 where: bonds (distance) C4'-P energy: -41.198 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -51.612 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -55.996 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -820.882269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.882269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.282269 (E_RNA) where: Base-Base interactions energy: -468.017 where: short stacking energy: -192.688 Base-Backbone interact. energy: -0.993 local terms energy: -204.272537 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -761.194139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.194139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.194139 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -179.636 Base-Backbone interact. energy: -0.823 local terms energy: -206.120267 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -766.050291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.050291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.850291 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -158.353 Base-Backbone interact. energy: -1.593 local terms energy: -200.637331 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1052.915683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.915683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.715683 (E_RNA) where: Base-Base interactions energy: -624.851 where: short stacking energy: -274.903 Base-Backbone interact. energy: -1.088 local terms energy: -275.776847 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1055.718847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.718847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.118847 (E_RNA) where: Base-Base interactions energy: -639.911 where: short stacking energy: -262.992 Base-Backbone interact. energy: -1.010 local terms energy: -267.197372 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -63.880 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1013.780525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.780525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.580525 (E_RNA) where: Base-Base interactions energy: -586.173 where: short stacking energy: -255.472 Base-Backbone interact. energy: -0.664 local terms energy: -275.744074 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -973.224098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.224098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.424098 (E_RNA) where: Base-Base interactions energy: -593.578 where: short stacking energy: -242.789 Base-Backbone interact. energy: -1.453 local terms energy: -241.393182 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -958.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.406115 (E_RNA) where: Base-Base interactions energy: -559.239 where: short stacking energy: -241.766 Base-Backbone interact. energy: -0.499 local terms energy: -247.667366 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -39.622 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -70.177 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -908.468706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.468706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.668706 (E_RNA) where: Base-Base interactions energy: -530.994 where: short stacking energy: -212.344 Base-Backbone interact. energy: 0.648 local terms energy: -232.322188 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -51.488 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -882.141204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.141204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.341204 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -206.035 Base-Backbone interact. energy: 1.431 local terms energy: -232.351253 where: bonds (distance) C4'-P energy: -34.541 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -835.045074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.045074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.245074 (E_RNA) where: Base-Base interactions energy: -498.273 where: short stacking energy: -204.993 Base-Backbone interact. energy: 3.809 local terms energy: -194.781166 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -786.404822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.404822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.204822 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -178.358 Base-Backbone interact. energy: 0.208 local terms energy: -197.493740 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -754.972391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.972391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.972391 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -157.607 Base-Backbone interact. energy: 3.608 local terms energy: -196.160938 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1054.235253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.235253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.035253 (E_RNA) where: Base-Base interactions energy: -602.305 where: short stacking energy: -266.331 Base-Backbone interact. energy: -0.427 local terms energy: -300.302895 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -81.767 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1046.490365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.490365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.290365 (E_RNA) where: Base-Base interactions energy: -622.340 where: short stacking energy: -251.154 Base-Backbone interact. energy: -2.486 local terms energy: -270.463767 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -73.026 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1006.313924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.313924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.913924 (E_RNA) where: Base-Base interactions energy: -595.746 where: short stacking energy: -234.038 Base-Backbone interact. energy: -1.641 local terms energy: -259.526965 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -52.565 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -971.312116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.312116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.512116 (E_RNA) where: Base-Base interactions energy: -575.061 where: short stacking energy: -239.162 Base-Backbone interact. energy: -2.852 local terms energy: -256.598993 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -55.285 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -931.004143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.004143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.204143 (E_RNA) where: Base-Base interactions energy: -533.362 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.715 local terms energy: -251.127506 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -55.888 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -58.196 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -904.219398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.219398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.819398 (E_RNA) where: Base-Base interactions energy: -522.497 where: short stacking energy: -194.466 Base-Backbone interact. energy: -0.980 local terms energy: -231.342489 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -843.321952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.321952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.721952 (E_RNA) where: Base-Base interactions energy: -498.519 where: short stacking energy: -198.078 Base-Backbone interact. energy: -0.823 local terms energy: -196.380336 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -793.451122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.451122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.651122 (E_RNA) where: Base-Base interactions energy: -465.700 where: short stacking energy: -178.929 Base-Backbone interact. energy: 1.577 local terms energy: -192.528323 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -812.064797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.064797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.664797 (E_RNA) where: Base-Base interactions energy: -440.211 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.042 local terms energy: -222.411181 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -38.392 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -750.265685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.665685 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.428 local terms energy: -204.341414 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1064.944375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.944375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.544375 (E_RNA) where: Base-Base interactions energy: -634.883 where: short stacking energy: -267.319 Base-Backbone interact. energy: 5.635 local terms energy: -286.296069 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1038.197093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.197093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.797093 (E_RNA) where: Base-Base interactions energy: -591.843 where: short stacking energy: -268.876 Base-Backbone interact. energy: -0.411 local terms energy: -296.542790 where: bonds (distance) C4'-P energy: -55.415 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -81.076 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -983.578264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.578264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.178264 (E_RNA) where: Base-Base interactions energy: -572.473 where: short stacking energy: -238.806 Base-Backbone interact. energy: -1.866 local terms energy: -259.838399 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -48.670 flat angles C4'-P-C4' energy: -57.514 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -967.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.255629 (E_RNA) where: Base-Base interactions energy: -564.244 where: short stacking energy: -231.134 Base-Backbone interact. energy: -0.646 local terms energy: -267.365615 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -68.360 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -887.258315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.258315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.258315 (E_RNA) where: Base-Base interactions energy: -517.727 where: short stacking energy: -212.484 Base-Backbone interact. energy: -1.712 local terms energy: -223.819335 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -50.871 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -916.578088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.578088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.178088 (E_RNA) where: Base-Base interactions energy: -510.160 where: short stacking energy: -189.918 Base-Backbone interact. energy: -1.351 local terms energy: -255.666435 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -54.777 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -53.374 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -871.872013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.872013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.472013 (E_RNA) where: Base-Base interactions energy: -513.770 where: short stacking energy: -196.294 Base-Backbone interact. energy: -0.513 local terms energy: -208.188932 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -784.538178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.538178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.138178 (E_RNA) where: Base-Base interactions energy: -423.199 where: short stacking energy: -174.741 Base-Backbone interact. energy: -0.783 local terms energy: -229.155535 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -792.282532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.282532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.282532 (E_RNA) where: Base-Base interactions energy: -457.982 where: short stacking energy: -168.042 Base-Backbone interact. energy: -1.109 local terms energy: -189.191130 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -763.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.495261 (E_RNA) where: Base-Base interactions energy: -424.039 where: short stacking energy: -160.712 Base-Backbone interact. energy: 3.414 local terms energy: -205.869608 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1060.069945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.069945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.669945 (E_RNA) where: Base-Base interactions energy: -629.996 where: short stacking energy: -267.229 Base-Backbone interact. energy: -1.469 local terms energy: -279.205139 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1014.793080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.793080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.593080 (E_RNA) where: Base-Base interactions energy: -587.615 where: short stacking energy: -263.974 Base-Backbone interact. energy: -0.353 local terms energy: -275.624807 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -990.102781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.102781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.702781 (E_RNA) where: Base-Base interactions energy: -582.309 where: short stacking energy: -255.574 Base-Backbone interact. energy: 4.571 local terms energy: -262.964935 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -961.742789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.742789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.742789 (E_RNA) where: Base-Base interactions energy: -575.895 where: short stacking energy: -235.275 Base-Backbone interact. energy: 0.191 local terms energy: -251.039394 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -63.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -935.869459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.869459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.669459 (E_RNA) where: Base-Base interactions energy: -538.642 where: short stacking energy: -213.749 Base-Backbone interact. energy: -1.446 local terms energy: -244.581689 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -922.814309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.814309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.014309 (E_RNA) where: Base-Base interactions energy: -551.030 where: short stacking energy: -215.952 Base-Backbone interact. energy: 0.471 local terms energy: -226.454945 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -846.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.395868 (E_RNA) where: Base-Base interactions energy: -471.314 where: short stacking energy: -195.928 Base-Backbone interact. energy: -0.329 local terms energy: -227.752198 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -808.613271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.613271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.813271 (E_RNA) where: Base-Base interactions energy: -456.782 where: short stacking energy: -177.362 Base-Backbone interact. energy: -0.423 local terms energy: -205.608328 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -59.726 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -765.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.495058 (E_RNA) where: Base-Base interactions energy: -411.879 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.191 local terms energy: -222.425837 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -757.496531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.496531 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -178.905 Base-Backbone interact. energy: -0.941 local terms energy: -196.334324 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1058.832550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.832550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.632550 (E_RNA) where: Base-Base interactions energy: -627.625 where: short stacking energy: -265.848 Base-Backbone interact. energy: 2.239 local terms energy: -282.246056 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -66.071 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1009.514833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.514833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.114833 (E_RNA) where: Base-Base interactions energy: -594.471 where: short stacking energy: -261.439 Base-Backbone interact. energy: 0.052 local terms energy: -265.695978 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -76.309 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -982.862073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.862073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.062073 (E_RNA) where: Base-Base interactions energy: -584.491 where: short stacking energy: -230.270 Base-Backbone interact. energy: -1.675 local terms energy: -259.896542 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -67.133 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1000.427915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.427915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.627915 (E_RNA) where: Base-Base interactions energy: -583.076 where: short stacking energy: -236.207 Base-Backbone interact. energy: -0.626 local terms energy: -270.925407 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -963.764450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.764450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.364450 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -247.069 Base-Backbone interact. energy: 4.116 local terms energy: -246.654130 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -915.035338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.035338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.835338 (E_RNA) where: Base-Base interactions energy: -534.505 where: short stacking energy: -216.987 Base-Backbone interact. energy: -0.561 local terms energy: -237.769205 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -58.288 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -885.918688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.918688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.318688 (E_RNA) where: Base-Base interactions energy: -500.976 where: short stacking energy: -208.095 Base-Backbone interact. energy: 2.123 local terms energy: -239.465694 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -874.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.155042 (E_RNA) where: Base-Base interactions energy: -498.616 where: short stacking energy: -191.654 Base-Backbone interact. energy: -1.031 local terms energy: -223.507657 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -762.594625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.594625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.394625 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -174.478 Base-Backbone interact. energy: 1.987 local terms energy: -196.331454 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -732.002919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.002919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.802919 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -152.247 Base-Backbone interact. energy: 4.197 local terms energy: -202.150753 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1053.814401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.814401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.414401 (E_RNA) where: Base-Base interactions energy: -617.917 where: short stacking energy: -267.487 Base-Backbone interact. energy: -1.892 local terms energy: -284.605999 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -71.191 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1034.631168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.631168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.431168 (E_RNA) where: Base-Base interactions energy: -589.164 where: short stacking energy: -262.953 Base-Backbone interact. energy: -0.958 local terms energy: -293.309106 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -67.371 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -78.353 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -995.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.618964 (E_RNA) where: Base-Base interactions energy: -602.777 where: short stacking energy: -254.732 Base-Backbone interact. energy: 1.511 local terms energy: -259.353454 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -60.885 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -976.349473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.349473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.149473 (E_RNA) where: Base-Base interactions energy: -584.194 where: short stacking energy: -237.356 Base-Backbone interact. energy: 0.137 local terms energy: -241.092664 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -41.541 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -981.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.343832 (E_RNA) where: Base-Base interactions energy: -571.676 where: short stacking energy: -243.097 Base-Backbone interact. energy: 1.301 local terms energy: -259.969396 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -54.996 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -74.186 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -897.204859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.204859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.404859 (E_RNA) where: Base-Base interactions energy: -514.364 where: short stacking energy: -209.127 Base-Backbone interact. energy: -0.584 local terms energy: -245.456922 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -37.640 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -871.213812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.213812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.413812 (E_RNA) where: Base-Base interactions energy: -495.839 where: short stacking energy: -188.190 Base-Backbone interact. energy: 0.011 local terms energy: -229.586076 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -860.104339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.104339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.904339 (E_RNA) where: Base-Base interactions energy: -497.582 where: short stacking energy: -194.645 Base-Backbone interact. energy: -0.812 local terms energy: -219.510590 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -798.662641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.662641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.662641 (E_RNA) where: Base-Base interactions energy: -447.662 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.463 local terms energy: -215.537505 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -697.278463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.278463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078463 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.892 local terms energy: -190.882636 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1084.014543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.014543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.614543 (E_RNA) where: Base-Base interactions energy: -641.613 where: short stacking energy: -274.429 Base-Backbone interact. energy: 0.829 local terms energy: -293.830284 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -82.219 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1022.646417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.646417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.246417 (E_RNA) where: Base-Base interactions energy: -603.639 where: short stacking energy: -261.506 Base-Backbone interact. energy: -1.525 local terms energy: -268.082306 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -78.658 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1028.816941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.816941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.616941 (E_RNA) where: Base-Base interactions energy: -597.703 where: short stacking energy: -247.542 Base-Backbone interact. energy: -1.244 local terms energy: -278.669845 where: bonds (distance) C4'-P energy: -56.791 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -83.087 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -972.419554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.419554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.419554 (E_RNA) where: Base-Base interactions energy: -570.736 where: short stacking energy: -237.441 Base-Backbone interact. energy: -0.458 local terms energy: -266.226193 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -947.490338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.490338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.290338 (E_RNA) where: Base-Base interactions energy: -541.831 where: short stacking energy: -221.183 Base-Backbone interact. energy: 2.928 local terms energy: -257.386991 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -926.081175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.081175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.281175 (E_RNA) where: Base-Base interactions energy: -542.038 where: short stacking energy: -230.627 Base-Backbone interact. energy: -2.081 local terms energy: -236.162180 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -41.033 tors. eta vs tors. theta energy: -62.231 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -901.517776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.517776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.717776 (E_RNA) where: Base-Base interactions energy: -516.292 where: short stacking energy: -201.976 Base-Backbone interact. energy: -0.066 local terms energy: -239.360363 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -55.399 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -41.233 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -851.814183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.814183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.214183 (E_RNA) where: Base-Base interactions energy: -488.735 where: short stacking energy: -202.946 Base-Backbone interact. energy: 2.293 local terms energy: -217.772403 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -756.811160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.811160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.411160 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -174.376 Base-Backbone interact. energy: 0.090 local terms energy: -204.834608 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -730.618957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218957 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.315 local terms energy: -186.919721 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1063.436416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.436416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.236416 (E_RNA) where: Base-Base interactions energy: -627.163 where: short stacking energy: -262.281 Base-Backbone interact. energy: 0.608 local terms energy: -285.680480 where: bonds (distance) C4'-P energy: -56.783 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1031.719192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.719192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.319192 (E_RNA) where: Base-Base interactions energy: -587.754 where: short stacking energy: -265.816 Base-Backbone interact. energy: -0.875 local terms energy: -293.689664 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -83.746 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1006.725204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.725204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.525204 (E_RNA) where: Base-Base interactions energy: -586.445 where: short stacking energy: -253.746 Base-Backbone interact. energy: -1.765 local terms energy: -267.315245 where: bonds (distance) C4'-P energy: -54.371 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -74.853 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -988.321343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.321343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.121343 (E_RNA) where: Base-Base interactions energy: -590.351 where: short stacking energy: -230.684 Base-Backbone interact. energy: -0.351 local terms energy: -264.419743 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -915.873492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.873492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.073492 (E_RNA) where: Base-Base interactions energy: -516.513 where: short stacking energy: -207.911 Base-Backbone interact. energy: -2.422 local terms energy: -251.138685 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -57.154 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -923.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.912192 (E_RNA) where: Base-Base interactions energy: -530.626 where: short stacking energy: -220.146 Base-Backbone interact. energy: 2.356 local terms energy: -243.642855 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -893.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.798919 (E_RNA) where: Base-Base interactions energy: -501.703 where: short stacking energy: -203.368 Base-Backbone interact. energy: -0.844 local terms energy: -241.251341 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -60.964 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -823.150897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.150897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.150897 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -175.970 Base-Backbone interact. energy: 1.652 local terms energy: -229.678234 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: -144.000 (S_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: 481 Temperature: 1.300000 Total energy: -824.306617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.306617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.306617 (E_RNA) where: Base-Base interactions energy: -455.089 where: short stacking energy: -198.510 Base-Backbone interact. energy: -1.119 local terms energy: -224.099080 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -726.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706148 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -170.102 Base-Backbone interact. energy: 6.518 local terms energy: -170.056977 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1061.396848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.396848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.996848 (E_RNA) where: Base-Base interactions energy: -645.930 where: short stacking energy: -258.043 Base-Backbone interact. energy: -1.882 local terms energy: -264.184107 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1036.712337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.712337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.312337 (E_RNA) where: Base-Base interactions energy: -611.046 where: short stacking energy: -267.038 Base-Backbone interact. energy: -0.243 local terms energy: -276.023800 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1016.864170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.864170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.064170 (E_RNA) where: Base-Base interactions energy: -620.734 where: short stacking energy: -249.391 Base-Backbone interact. energy: -1.397 local terms energy: -257.933354 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -976.470821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.470821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.270821 (E_RNA) where: Base-Base interactions energy: -569.899 where: short stacking energy: -228.042 Base-Backbone interact. energy: -0.972 local terms energy: -254.400138 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -59.164 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -935.428417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.428417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.228417 (E_RNA) where: Base-Base interactions energy: -539.070 where: short stacking energy: -230.061 Base-Backbone interact. energy: -1.406 local terms energy: -243.751768 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -926.442736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.442736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.042736 (E_RNA) where: Base-Base interactions energy: -549.228 where: short stacking energy: -209.931 Base-Backbone interact. energy: -0.440 local terms energy: -227.374659 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -895.475073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.475073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.075073 (E_RNA) where: Base-Base interactions energy: -507.882 where: short stacking energy: -198.302 Base-Backbone interact. energy: -0.209 local terms energy: -237.983840 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -854.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.499516 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -198.865 Base-Backbone interact. energy: 0.756 local terms energy: -221.315311 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -785.336472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.336472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.736472 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -159.096 Base-Backbone interact. energy: 0.740 local terms energy: -207.048566 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -710.305696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.305696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.305696 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -154.472 Base-Backbone interact. energy: -1.709 local terms energy: -186.019160 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1074.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.098666 (E_RNA) where: Base-Base interactions energy: -639.296 where: short stacking energy: -272.843 Base-Backbone interact. energy: -2.481 local terms energy: -281.322086 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -79.836 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1028.580590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.580590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.580590 (E_RNA) where: Base-Base interactions energy: -615.004 where: short stacking energy: -255.354 Base-Backbone interact. energy: -0.770 local terms energy: -268.806364 where: bonds (distance) C4'-P energy: -52.508 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -53.182 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -77.901 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1021.792209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.792209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.992209 (E_RNA) where: Base-Base interactions energy: -609.562 where: short stacking energy: -264.417 Base-Backbone interact. energy: 1.584 local terms energy: -277.013692 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -55.726 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -983.994494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.994494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.194494 (E_RNA) where: Base-Base interactions energy: -566.474 where: short stacking energy: -243.466 Base-Backbone interact. energy: 0.960 local terms energy: -272.679833 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -936.254365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.254365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.654365 (E_RNA) where: Base-Base interactions energy: -536.789 where: short stacking energy: -226.806 Base-Backbone interact. energy: -1.107 local terms energy: -250.758383 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -68.246 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -914.687153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.687153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.087153 (E_RNA) where: Base-Base interactions energy: -547.103 where: short stacking energy: -221.558 Base-Backbone interact. energy: -0.022 local terms energy: -219.961818 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -901.023675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.023675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.023675 (E_RNA) where: Base-Base interactions energy: -511.843 where: short stacking energy: -193.434 Base-Backbone interact. energy: -1.689 local terms energy: -243.491252 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: -144.000 (S_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: 483 Temperature: 1.250000 Total energy: -823.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.987252 (E_RNA) where: Base-Base interactions energy: -453.298 where: short stacking energy: -187.327 Base-Backbone interact. energy: -0.805 local terms energy: -217.884686 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -812.933015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.933015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.533015 (E_RNA) where: Base-Base interactions energy: -461.586 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.454 local terms energy: -201.492316 where: bonds (distance) C4'-P energy: -49.209 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -711.637969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.637969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.637969 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -152.557 Base-Backbone interact. energy: 7.698 local terms energy: -191.573894 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -52.844 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1073.875053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.875053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.675053 (E_RNA) where: Base-Base interactions energy: -642.112 where: short stacking energy: -268.143 Base-Backbone interact. energy: -0.485 local terms energy: -280.078132 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -47.597 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1015.694739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.694739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.294739 (E_RNA) where: Base-Base interactions energy: -584.136 where: short stacking energy: -257.034 Base-Backbone interact. energy: -0.517 local terms energy: -281.641402 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -73.462 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -994.739014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.739014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.939014 (E_RNA) where: Base-Base interactions energy: -571.167 where: short stacking energy: -245.944 Base-Backbone interact. energy: -0.667 local terms energy: -277.105543 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -984.448203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.448203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.648203 (E_RNA) where: Base-Base interactions energy: -582.418 where: short stacking energy: -246.431 Base-Backbone interact. energy: 0.092 local terms energy: -265.322042 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -63.238 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -943.855488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.855488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.655488 (E_RNA) where: Base-Base interactions energy: -535.205 where: short stacking energy: -219.819 Base-Backbone interact. energy: 1.094 local terms energy: -258.544501 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -888.588507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.588507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.388507 (E_RNA) where: Base-Base interactions energy: -504.527 where: short stacking energy: -200.956 Base-Backbone interact. energy: -1.033 local terms energy: -231.827912 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -880.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.125544 (E_RNA) where: Base-Base interactions energy: -505.177 where: short stacking energy: -200.193 Base-Backbone interact. energy: -1.166 local terms energy: -226.783457 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -56.300 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -830.085002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.085002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.285002 (E_RNA) where: Base-Base interactions energy: -460.584 where: short stacking energy: -176.202 Base-Backbone interact. energy: -1.002 local terms energy: -222.699246 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -755.631290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.631290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.431290 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.952 local terms energy: -195.779616 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: -142.200 (S_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: 484 Temperature: 1.350000 Total energy: -744.527791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.527791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.527791 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.231 local terms energy: -205.256094 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -50.508 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1081.842850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.842850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.442850 (E_RNA) where: Base-Base interactions energy: -643.608 where: short stacking energy: -277.591 Base-Backbone interact. energy: -0.176 local terms energy: -288.659461 where: bonds (distance) C4'-P energy: -56.882 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1006.329394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.329394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.129394 (E_RNA) where: Base-Base interactions energy: -584.157 where: short stacking energy: -240.690 Base-Backbone interact. energy: -0.338 local terms energy: -270.634918 where: bonds (distance) C4'-P energy: -51.885 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -65.724 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -993.450766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.450766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.850766 (E_RNA) where: Base-Base interactions energy: -589.023 where: short stacking energy: -244.107 Base-Backbone interact. energy: -1.909 local terms energy: -254.919534 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -69.088 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1005.381477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.381477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.381477 (E_RNA) where: Base-Base interactions energy: -605.028 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.521 local terms energy: -264.833261 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -38.043 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -948.301841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.301841 (E_RNA) where: Base-Base interactions energy: -539.770 where: short stacking energy: -228.243 Base-Backbone interact. energy: -0.771 local terms energy: -263.760650 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -51.176 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -888.188348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.188348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.788348 (E_RNA) where: Base-Base interactions energy: -519.149 where: short stacking energy: -207.826 Base-Backbone interact. energy: 5.523 local terms energy: -225.162056 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -890.943690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.943690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.543690 (E_RNA) where: Base-Base interactions energy: -520.800 where: short stacking energy: -198.831 Base-Backbone interact. energy: -1.602 local terms energy: -228.141478 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: -140.400 (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: 485 Temperature: 1.250000 Total energy: -863.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.310518 (E_RNA) where: Base-Base interactions energy: -481.230 where: short stacking energy: -165.572 Base-Backbone interact. energy: 1.678 local terms energy: -241.758481 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -773.097082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.097082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.297082 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -174.024 Base-Backbone interact. energy: 0.481 local terms energy: -219.430960 where: bonds (distance) C4'-P energy: -59.277 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -769.401226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.401226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.801226 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -153.503 Base-Backbone interact. energy: 0.420 local terms energy: -186.938957 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1086.217111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.217111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.817111 (E_RNA) where: Base-Base interactions energy: -644.484 where: short stacking energy: -269.033 Base-Backbone interact. energy: -1.363 local terms energy: -290.970546 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -43.246 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1005.480554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.480554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.080554 (E_RNA) where: Base-Base interactions energy: -569.934 where: short stacking energy: -242.326 Base-Backbone interact. energy: 0.917 local terms energy: -287.063250 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -61.681 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -73.767 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -985.364713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.364713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.764713 (E_RNA) where: Base-Base interactions energy: -562.304 where: short stacking energy: -239.782 Base-Backbone interact. energy: -0.274 local terms energy: -275.186149 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -55.782 flat angles C4'-P-C4' energy: -65.689 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -994.516555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.516555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.516555 (E_RNA) where: Base-Base interactions energy: -601.203 where: short stacking energy: -248.790 Base-Backbone interact. energy: 4.846 local terms energy: -263.159203 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -51.039 flat angles C4'-P-C4' energy: -60.671 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -917.161655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.161655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.761655 (E_RNA) where: Base-Base interactions energy: -525.713 where: short stacking energy: -206.776 Base-Backbone interact. energy: -0.882 local terms energy: -241.167474 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -891.349608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.349608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.149608 (E_RNA) where: Base-Base interactions energy: -505.434 where: short stacking energy: -206.250 Base-Backbone interact. energy: 5.137 local terms energy: -239.852973 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -865.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.067717 (E_RNA) where: Base-Base interactions energy: -491.969 where: short stacking energy: -198.299 Base-Backbone interact. energy: -0.813 local terms energy: -221.286383 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -871.822470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.822470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.622470 (E_RNA) where: Base-Base interactions energy: -499.954 where: short stacking energy: -197.304 Base-Backbone interact. energy: -1.494 local terms energy: -219.175019 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -809.580200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.580200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.980200 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -176.620 Base-Backbone interact. energy: 0.966 local terms energy: -209.382738 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -729.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523474 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -149.136 Base-Backbone interact. energy: -0.771 local terms energy: -185.803561 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -44.469 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1076.804172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.804172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.204172 (E_RNA) where: Base-Base interactions energy: -644.272 where: short stacking energy: -259.547 Base-Backbone interact. energy: -0.809 local terms energy: -284.122990 where: bonds (distance) C4'-P energy: -49.257 bonds (distance) P-C4' energy: -57.697 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1022.161128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.161128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.361128 (E_RNA) where: Base-Base interactions energy: -597.605 where: short stacking energy: -266.649 Base-Backbone interact. energy: -1.080 local terms energy: -277.676134 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -994.206117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.206117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.806117 (E_RNA) where: Base-Base interactions energy: -579.843 where: short stacking energy: -244.137 Base-Backbone interact. energy: -0.383 local terms energy: -264.580074 where: bonds (distance) C4'-P energy: -51.449 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -60.540 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -995.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.981070 (E_RNA) where: Base-Base interactions energy: -596.245 where: short stacking energy: -244.881 Base-Backbone interact. energy: 6.588 local terms energy: -269.324008 where: bonds (distance) C4'-P energy: -56.706 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -68.273 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -941.306723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.306723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.906723 (E_RNA) where: Base-Base interactions energy: -539.175 where: short stacking energy: -231.340 Base-Backbone interact. energy: -1.829 local terms energy: -250.902862 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -902.728030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.728030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.128030 (E_RNA) where: Base-Base interactions energy: -509.211 where: short stacking energy: -195.767 Base-Backbone interact. energy: -1.441 local terms energy: -244.475526 where: bonds (distance) C4'-P energy: -50.383 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -63.932 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -862.791016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.791016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.191016 (E_RNA) where: Base-Base interactions energy: -497.143 where: short stacking energy: -187.958 Base-Backbone interact. energy: -0.894 local terms energy: -217.153721 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -55.838 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -833.379610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.379610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.779610 (E_RNA) where: Base-Base interactions energy: -473.002 where: short stacking energy: -180.538 Base-Backbone interact. energy: 1.320 local terms energy: -214.097320 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -50.483 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -44.628 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -819.756426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.756426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.156426 (E_RNA) where: Base-Base interactions energy: -463.981 where: short stacking energy: -188.152 Base-Backbone interact. energy: -2.098 local terms energy: -206.077725 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -54.263 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -729.026208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.026208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.026208 (E_RNA) where: Base-Base interactions energy: -416.137 where: short stacking energy: -161.201 Base-Backbone interact. energy: 0.529 local terms energy: -187.418577 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1078.425999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.425999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.025999 (E_RNA) where: Base-Base interactions energy: -644.067 where: short stacking energy: -265.504 Base-Backbone interact. energy: -0.846 local terms energy: -284.112623 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -78.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1023.761325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.761325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.561325 (E_RNA) where: Base-Base interactions energy: -587.352 where: short stacking energy: -263.309 Base-Backbone interact. energy: 0.077 local terms energy: -285.285918 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -61.476 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -992.658170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.658170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.058170 (E_RNA) where: Base-Base interactions energy: -579.878 where: short stacking energy: -242.203 Base-Backbone interact. energy: 0.651 local terms energy: -265.830687 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -69.394 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -994.494385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.494385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.694385 (E_RNA) where: Base-Base interactions energy: -604.112 where: short stacking energy: -250.746 Base-Backbone interact. energy: 1.761 local terms energy: -255.344252 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -51.262 flat angles C4'-P-C4' energy: -51.265 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -74.443 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -949.785484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.785484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.185484 (E_RNA) where: Base-Base interactions energy: -539.867 where: short stacking energy: -222.372 Base-Backbone interact. energy: -0.457 local terms energy: -261.860846 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -57.871 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -72.255 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -916.289466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.289466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.089466 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -200.514 Base-Backbone interact. energy: -1.073 local terms energy: -255.996998 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -899.001847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.001847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.201847 (E_RNA) where: Base-Base interactions energy: -509.801 where: short stacking energy: -209.650 Base-Backbone interact. energy: 4.388 local terms energy: -247.789355 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -852.308185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.308185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108185 (E_RNA) where: Base-Base interactions energy: -487.382 where: short stacking energy: -201.169 Base-Backbone interact. energy: 3.539 local terms energy: -226.265374 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -754.439300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.439300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.639300 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -193.446 Base-Backbone interact. energy: -2.552 local terms energy: -188.507829 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -780.931936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.931936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.931936 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.135 local terms energy: -210.857132 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1090.769115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.769115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.169115 (E_RNA) where: Base-Base interactions energy: -645.934 where: short stacking energy: -286.632 Base-Backbone interact. energy: -0.924 local terms energy: -296.310438 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -56.393 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -79.986 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1008.145703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.145703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.745703 (E_RNA) where: Base-Base interactions energy: -578.549 where: short stacking energy: -254.511 Base-Backbone interact. energy: -0.553 local terms energy: -279.643914 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1001.367390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.367390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.167390 (E_RNA) where: Base-Base interactions energy: -567.999 where: short stacking energy: -258.058 Base-Backbone interact. energy: 0.265 local terms energy: -282.434264 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -78.027 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -990.972863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.972863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.572863 (E_RNA) where: Base-Base interactions energy: -615.121 where: short stacking energy: -251.002 Base-Backbone interact. energy: 1.344 local terms energy: -245.795610 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -958.577284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.577284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.377284 (E_RNA) where: Base-Base interactions energy: -553.178 where: short stacking energy: -222.513 Base-Backbone interact. energy: -0.793 local terms energy: -253.406545 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -899.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.063786 (E_RNA) where: Base-Base interactions energy: -517.969 where: short stacking energy: -213.635 Base-Backbone interact. energy: -1.679 local terms energy: -234.415479 where: bonds (distance) C4'-P energy: -49.431 bonds (distance) P-C4' energy: -48.473 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -912.521287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.521287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521287 (E_RNA) where: Base-Base interactions energy: -523.356 where: short stacking energy: -214.078 Base-Backbone interact. energy: 0.152 local terms energy: -245.316911 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. 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: -854.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.481499 (E_RNA) where: Base-Base interactions energy: -497.005 where: short stacking energy: -195.811 Base-Backbone interact. energy: 0.244 local terms energy: -213.720033 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -144.000 (S_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: 489 Temperature: 1.300000 Total energy: -741.914378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.914378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.914378 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -160.988 Base-Backbone interact. energy: -1.418 local terms energy: -205.247107 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -784.123693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.123693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.123693 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -168.834 Base-Backbone interact. energy: -1.104 local terms energy: -213.526800 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1052.530206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.530206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.930206 (E_RNA) where: Base-Base interactions energy: -616.030 where: short stacking energy: -256.504 Base-Backbone interact. energy: -1.427 local terms energy: -287.473206 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -54.011 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1023.276855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.276855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.676855 (E_RNA) where: Base-Base interactions energy: -604.005 where: short stacking energy: -257.383 Base-Backbone interact. energy: 0.146 local terms energy: -271.817907 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -75.592 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -991.573063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.573063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.373063 (E_RNA) where: Base-Base interactions energy: -574.546 where: short stacking energy: -253.018 Base-Backbone interact. energy: 0.392 local terms energy: -266.218410 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -69.562 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -967.855758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.855758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.055758 (E_RNA) where: Base-Base interactions energy: -563.664 where: short stacking energy: -228.426 Base-Backbone interact. energy: -1.640 local terms energy: -265.751780 where: bonds (distance) C4'-P energy: -50.828 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -40.100 tors. eta vs tors. theta energy: -62.812 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -956.612623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.612623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.412623 (E_RNA) where: Base-Base interactions energy: -548.814 where: short stacking energy: -231.589 Base-Backbone interact. energy: -0.590 local terms energy: -256.008697 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -889.231550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.231550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.831550 (E_RNA) where: Base-Base interactions energy: -523.300 where: short stacking energy: -209.506 Base-Backbone interact. energy: -0.919 local terms energy: -215.612062 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -897.747395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.747395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.747395 (E_RNA) where: Base-Base interactions energy: -521.999 where: short stacking energy: -218.820 Base-Backbone interact. energy: -0.815 local terms energy: -230.933262 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -839.014182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.014182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.614182 (E_RNA) where: Base-Base interactions energy: -479.997 where: short stacking energy: -180.076 Base-Backbone interact. energy: -1.138 local terms energy: -208.479669 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -811.656791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.656791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.256791 (E_RNA) where: Base-Base interactions energy: -462.772 where: short stacking energy: -177.632 Base-Backbone interact. energy: 3.808 local terms energy: -203.293245 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -739.249665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.249665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.049665 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -173.217 Base-Backbone interact. energy: -1.193 local terms energy: -190.616783 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/vhl_nu1-8682e334_01 DONE DONE DONE DONE DONE DONE